Showing Compound Card for 1H-Indole, 2,3-dihydro-1-(2-propen-1-yl)- (CDB005421)

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Record Information
Version1.0
Created at2020-04-27 16:18:54 UTC
Updated at2021-01-04 20:37:43 UTC
CannabisDB IDCDB005421
Secondary Accession NumbersNot Available
Cannabis Compound Identification
Common Name1H-Indole, 2,3-dihydro-1-(2-propen-1-yl)-
Description1H-Indole, 2,3-dihydro-1-(2-propen-1-yl)- also known as allyl indole, 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. 1H-Indole, 2,3-dihydro-1-(2-propen-1-yl)- is a strongly basic compound. 1H-Indole, 2,3-dihydro-1-(2-propen-1-yl)- is formed during the combustion of cannabis and is therefore a constituent of cannabis smoke ( Ref:DOI ).
Structure
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MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
SynonymsNot Available
Chemical FormulaC11H13N
Average Molecular Weight159.23
Monoisotopic Molecular Weight159.1048
IUPAC Name1-(prop-2-en-1-yl)-2,3-dihydro-1H-indole
Traditional Name1-(prop-2-en-1-yl)-2,3-dihydroindole
CAS Registry Number88876-27-1
SMILES
C=CCN1CCC2=CC=CC=C12
InChI Identifier
InChI=1S/C11H13N/c1-2-8-12-9-7-10-5-3-4-6-11(10)12/h2-6H,1,7-9H2
InChI KeyAPNFARNYDIVXHJ-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
  • 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
logP2.94ALOGPS
logP2.85ChemAxon
logS-1.5ALOGPS
pKa (Strongest Basic)3.31ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area3.24 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity52.96 m³·mol⁻¹ChemAxon
Polarizability18.5 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 ID10387127
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound13264661
PDB IDNot Available
ChEBI IDNot Available
References
General ReferencesNot Available