| Record Information |
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| Version | 1.0 |
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| Created at | 2020-04-27 16:19:00 UTC |
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| Updated at | 2021-01-04 20:37:43 UTC |
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| CannabisDB ID | CDB005422 |
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| Secondary Accession Numbers | Not Available |
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| Cannabis Compound Identification |
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| Common Name | 2-Ethenyl-1-methyl-2,3-dihydroindole |
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| Description | 2-Ethenyl-1-methyl-2,3-dihydroindole belongs to the class of organic compounds known as indoles and derivatives. These are compounds containing an indole moiety which consists of a benzene fused to a pyrrolidine. Pyrrolidine is a five-member heterocyclic compound which consists of four carbon atoms and one nitrogen atom. 2-Ethenyl-1-methyl-2,3-dihydroindole is a strongly basic compound. 2-Ethenyl-1-methyl-2,3-dihydroindole is formed during the combustion of cannabis and is therefore a constituent of cannabis smoke ( Ref:DOI ). |
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| Structure | |
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| Synonyms | Not Available |
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| Chemical Formula | C11H13N |
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| Average Molecular Weight | 159.23 |
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| Monoisotopic Molecular Weight | 159.1048 |
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| IUPAC Name | 2-ethenyl-1-methyl-2,3-dihydro-1H-indole |
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| Traditional Name | 2-ethenyl-1-methyl-2,3-dihydroindole |
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| CAS Registry Number | Not Available |
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| SMILES | CN1C(CC2=CC=CC=C12)C=C |
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| InChI Identifier | InChI=1S/C11H13N/c1-3-10-8-9-6-4-5-7-11(9)12(10)2/h3-7,10H,1,8H2,2H3 |
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| InChI Key | AUGVMFHUFVMLNK-UHFFFAOYSA-N |
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| Chemical Taxonomy |
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| Description | Belongs to the class of organic compounds known as indoles and derivatives. These are organic compounds containing an indole, which is a bicyclic ring system made up of a six-membered benzene ring fused to a five-membered nitrogen-containing pyrrole ring. |
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| Kingdom | Organic compounds |
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| Super Class | Organoheterocyclic compounds |
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| Class | Indoles and derivatives |
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| Sub Class | Not Available |
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| Direct Parent | Indoles and derivatives |
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| Alternative Parents | |
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| Substituents | - Indole or derivatives
- Dialkylarylamine
- Tertiary aliphatic/aromatic amine
- Aralkylamine
- Benzenoid
- Tertiary amine
- Azacycle
- Organic nitrogen compound
- Organopnictogen compound
- Hydrocarbon derivative
- Organonitrogen compound
- Amine
- Aromatic heteropolycyclic compound
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| Molecular Framework | Aromatic heteropolycyclic compounds |
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| External Descriptors | Not Available |
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| Ontology |
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|
Not Available | | Physical Properties |
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| State | Not Available |
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| Experimental Properties | | Property | Value | Reference |
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| Melting Point | Not Available | Not Available | | Boiling Point | Not Available | Not Available | | Water Solubility | Not Available | Not Available | | logP | Not Available | Not Available |
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| Predicted Properties | [] |
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| Spectra |
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| EI-MS/GC-MS | Not Available |
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| MS/MS | | Type | Description | Splash Key | View |
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| Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | Not Available | 2020-06-30 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | Not Available | 2020-06-30 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | Not Available | 2020-06-30 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | Not Available | 2020-06-30 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | Not Available | 2020-06-30 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | Not Available | 2020-06-30 | View Spectrum |
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| NMR | Not Available |
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| Pathways |
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| Pathways | Not Available |
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| Protein Targets |
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| Enzymes | Not Available |
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| Transporters | Not Available |
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| Metal Bindings | Not Available |
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| Receptors | Not Available |
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| Transcriptional Factors | Not Available |
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| Concentrations Data |
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| Not Available |
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| External Links |
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| HMDB ID | Not Available |
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| DrugBank ID | Not Available |
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| Phenol Explorer Compound ID | Not Available |
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| FoodDB ID | Not Available |
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| KNApSAcK ID | Not Available |
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| Chemspider ID | 109756582 |
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| KEGG Compound ID | Not Available |
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| BioCyc ID | Not Available |
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| BiGG ID | Not Available |
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| Wikipedia Link | Not Available |
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| METLIN ID | Not Available |
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| PubChem Compound | 144036740 |
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| PDB ID | Not Available |
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| ChEBI ID | Not Available |
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| References |
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| General References | Not Available |
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