Showing Compound Card for 1,2-dimethyl-3-vinyl-azaindan (CDB005465)

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Record Information
Version1.0
Created at2020-04-27 16:23:17 UTC
Updated at2021-01-04 20:37:44 UTC
CannabisDB IDCDB005465
Secondary Accession NumbersNot Available
Cannabis Compound Identification
Common Name1,2-dimethyl-3-vinyl-azaindan
Description1,2-Dimethyl-3-vinyl-azaindan belongs to the class of organic compounds known as azaindans and derivatives. These are compounds containing an azaindan moiety which consists of a benzene ring fused to a pyrrolidine. Pyrrolidine is a five-member heterocycle which consists of four carbon atoms and one nitrogen atom. 1,2-Dimethyl-3-vinyl-azaindan is one of several alkylazaindan isomers with two methyl groups and one vinyl group attached at different positions around the azaindan moiety. It is a moderately basic compound (based on its pKa). 1,2-Dimethyl-3-vinyl-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 Name3-ethenyl-1,2-dimethyl-2,3-dihydro-1H-indole
Traditional Name3-ethenyl-1,2-dimethyl-2,3-dihydroindole
CAS Registry NumberNot Available
SMILES
CC1C(C=C)C2=CC=CC=C2N1C
InChI Identifier
InChI=1S/C12H15N/c1-4-10-9(2)13(3)12-8-6-5-7-11(10)12/h4-10H,1H2,2-3H3
InChI KeyXOZBYVNCILBECK-UHFFFAOYSA-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
  • Dialkylarylamine
  • Tertiary aliphatic/aromatic amine
  • Aralkylamine
  • Benzenoid
  • Tertiary amine
  • Azacycle
  • 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
logP3.23ALOGPS
logP3.04ChemAxon
logS-2.1ALOGPS
pKa (Strongest Basic)3.61ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area3.24 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity57.33 m³·mol⁻¹ChemAxon
Polarizability20.7 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
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 ID111573038
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