Showing Compound Card for 1-Methyl-7-Azaindole (CDB005605)

Jump To Section:
IdentificationTaxonomyOntologyPhysical propertiesSpectraProtein targetPathwaysConcentrationsLinksReferencesXML
Record Information
Version1.0
Created at2020-04-27 16:37:20 UTC
Updated at2021-01-04 20:37:46 UTC
CannabisDB IDCDB005605
Secondary Accession NumbersNot Available
Cannabis Compound Identification
Common Name1-Methyl-7-Azaindole
Description1-Methyl-7-azaindole, also known as 1-methyl-1H-pyrrolo[2,3-b]pyridine, belongs to the class of organic compounds known as pyrrolopyridines. Pyrrolopyridines are compounds containing a pyrrolopyridine moiety, which consists of a pyrrole ring fused to a pyridine. Pyrrole is a 5-membered ring consisting of four carbon atoms and one nitrogen atom. Pyridine is a 6-membered ring consisting of five carbon atoms and one nitrogen center. Pyrrolopyridines are colorless and almost odorless compounds. 1-Methyl-7-azaindole is a strongly basic compound. 1-Methyl-7-azaindole is one of several structural isomers of methyl-7-azaindole which is substituted by one methyl group at different positions. Methylazaindoles are found in marijuana smoke ( Ref:DOI ). 1-Methyl-7-Azaindole is formed during the combustion of cannabis.
Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
ValueSource
N-Methyl-7-azaindoleMeSH
Chemical FormulaC8H8N2
Average Molecular Weight132.17
Monoisotopic Molecular Weight132.0687
IUPAC Name1-methyl-1H-pyrrolo[2,3-b]pyridine
Traditional Name1-methylpyrrolo[2,3-b]pyridine
CAS Registry Number27257-15-4
SMILES
CN1C=CC2=C1N=CC=C2
InChI Identifier
InChI=1S/C8H8N2/c1-10-6-4-7-3-2-5-9-8(7)10/h2-6H,1H3
InChI KeyZVOCBNCKNQJAFL-UHFFFAOYSA-N
Chemical Taxonomy
ClassificationNot classified
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
logP1.56ALOGPS
logP1.45ChemAxon
logS-1.7ALOGPS
pKa (Strongest Basic)4.42ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.82 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity39.84 m³·mol⁻¹ChemAxon
Polarizability14.33 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
EI-MS/GC-MSNot Available
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, PositiveNot Available2020-06-30View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, PositiveNot Available2020-06-30View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, PositiveNot Available2020-06-30View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, NegativeNot Available2020-06-30View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, NegativeNot Available2020-06-30View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, NegativeNot Available2020-06-30View Spectrum
NMRNot Available
Pathways
Pathways
Protein Targets
EnzymesNot Available
TransportersNot Available
Metal BindingsNot Available
ReceptorsNot Available
Transcriptional FactorsNot Available
Concentrations Data
Not Available
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID506800
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound583068
PDB IDNot Available
ChEBI IDNot Available
References
General ReferencesNot Available