Showing Compound Card for 1-propenyl-2-methyl-1-azaindan (CDB005954)

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Record Information
Version1.0
Created at2020-04-27 17:14:16 UTC
Updated at2021-01-06 19:06:59 UTC
CannabisDB IDCDB005954
Secondary Accession NumbersNot Available
Cannabis Compound Identification
Common Name1-propenyl-2-methyl-1-azaindan
Description1-Propenyl-2-methyl-1-azaindan belongs to the class of organic compounds known as benzopyrrolidines and derivatives. These are compounds containing a benzopyrrolidine moiety which consists of a benzene ring fused to a pyrrolidine. Pyrrolidine is a five-membered heterocycle which consists of four carbon atoms and one nitrogen atom. 1-Propenyl-2-methyl-1-azaindan is a strongly basic compound (based on its pka). 1-Propenyl-2-methyl-1-azaindan is formed during the combustion of cannabis and is therefore a constituent of cannabis smoke ( Ref:DOI ).
Structure
Thumb
MOLSDFPDBSMILESInChI
SynonymsNot Available
Chemical FormulaC12H15N
Average Molecular Weight173.26
Monoisotopic Molecular Weight173.1204
IUPAC Name2-methyl-1-[(1E)-prop-1-en-1-yl]-2,3-dihydro-1H-indole
Traditional Name2-methyl-1-[(1E)-prop-1-en-1-yl]-2,3-dihydroindole
CAS Registry NumberNot Available
SMILES
C\C=C\N1C(C)CC2=CC=CC=C12
InChI Identifier
InChI=1S/C12H15N/c1-3-8-13-10(2)9-11-6-4-5-7-12(11)13/h3-8,10H,9H2,1-2H3/b8-3+
InChI KeyGKBDPVOVAIVRDD-FPYGCLRLSA-N
Chemical Taxonomy
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.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassIndoles and derivatives
Sub ClassNot Available
Direct ParentIndoles and derivatives
Alternative Parents
Substituents
  • Indole or derivatives
  • Tertiary aliphatic/aromatic amine
  • Aralkylamine
  • Benzenoid
  • Tertiary amine
  • Allylamine
  • Azacycle
  • Enamine
  • Organic nitrogen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Amine
  • 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
logP3.03ALOGPS
logP3.43ChemAxon
logS-2.5ALOGPS
pKa (Strongest Basic)2.71ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area3.24 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity57.58 m³·mol⁻¹ChemAxon
Polarizability20.87 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
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 IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
References
General ReferencesNot Available