Showing Compound Card for 4-Deuterio-1,3-dimethylindole (CDB005808)

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Record Information
Version1.0
Created at2020-04-27 16:58:38 UTC
Updated at2021-01-04 18:49:22 UTC
CannabisDB IDCDB005808
Secondary Accession NumbersNot Available
Cannabis Compound Identification
Common Name4-Deuterio-1,3-dimethylindole
Description1,3-Dimethylindole also known as 1,3-dimethyl-1H-Indole is a dimethylated derivative of indole in which two methyl substituents positioning on N-1 and C-3 of indole. 1,3-Dimethylindole belongs to the class of organic compounds known as 3-methylindoles. These are aromatic heterocyclic compounds that contain an indole moiety substituted at the 3-position with a methyl group. 1,3-Dimethylindole is a neutral compound. 1,3-Dimethylindole is one of several structural isomers of dimethylindole wherein two methyl groups are substituted by two methyl groups at different positions of indole. Dimethylindoles are found in cannabis smoke. 1,3-Dimethylindole is formed during the combustion of cannabis ( Ref:DOI ).
Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
SynonymsNot Available
Chemical FormulaC10H11N
Average Molecular Weight145.21
Monoisotopic Molecular Weight145.0891
IUPAC Name1,3-dimethyl-1H-indole
Traditional Name1H-indole, 1,3-dimethyl-
CAS Registry Number875-30-9
SMILES
CN1C=C(C)C2=CC=CC=C12
InChI Identifier
InChI=1S/C10H11N/c1-8-7-11(2)10-6-4-3-5-9(8)10/h3-7H,1-2H3
InChI KeyNAPPMSNSLWACIV-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as 3-methylindoles. These are aromatic heterocyclic compounds that contain an indole moiety substituted at the 3-position with a methyl group.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassIndoles and derivatives
Sub ClassIndoles
Direct Parent3-methylindoles
Alternative Parents
Substituents
  • 3-methylindole
  • N-alkylindole
  • Benzenoid
  • Substituted pyrrole
  • N-methylpyrrole
  • Heteroaromatic compound
  • Pyrrole
  • Azacycle
  • Organic nitrogen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Not Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
logPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP2.9ALOGPS
logP2.81ChemAxon
logS-2.4ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area4.93 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity47.08 m³·mol⁻¹ChemAxon
Polarizability17.06 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MS4-Deuterio-1,3-dimethylindole, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0f6t-0900000000-935c4ba7f7ef8c0d8c77Spectrum
Predicted GC-MS4-Deuterio-1,3-dimethylindole, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-0900000000-fed3ed848d08f12d54362021-10-12View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00kb-0900000000-9dc7a109021884c6f1932021-10-12View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0udl-4900000000-f680c785952ed7fe57242021-10-12View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-0900000000-4800f4d774d528d5e5352021-10-12View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0006-0900000000-2e347cb8ba088190ca8b2021-10-12View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00or-2900000000-bae6b8e5c3db929e39dd2021-10-12View Spectrum
NMRNot Available
Pathways
Pathways
Protein Targets
EnzymesNot Available
TransportersNot Available
Metal BindingsNot Available
ReceptorsNot Available
Transcriptional FactorsNot Available
Concentrations Data
Not Available
HMDB IDHMDB0244168
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID63318
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound70130
PDB IDNot Available
ChEBI IDNot Available
References
General ReferencesNot Available