Showing Compound Card for 1-Ethyl-2-methyl-1H-indole (CDB005813)

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Record Information
Version1.0
Created at2020-04-27 16:59:07 UTC
Updated at2021-01-04 18:49:22 UTC
CannabisDB IDCDB005813
Secondary Accession NumbersNot Available
Cannabis Compound Identification
Common Name1-Ethyl-2-methyl-1H-indole
Description1-Ethyl-2-methylindole also known as 1-Ethyl-2-methyl-1H-indole is an alkylated derivative of indole. It belongs to the class of organic compounds known as N-alkylindoles. N-alkylindoles are compounds containing an indole moiety that carries an alkyl chain at the 1-position. 1-Ethyl-2-methyl-1H-indole is a neutral compound. 1-Ethyl-2-methylindole is one of several structural isomers of ethylmethylindole wherein the ethyl and methyl groups are substituted at different positions of indole. Ethylmethylindoles are found in cannabis smoke. 1-Ethyl-2-methyl-1H-indole is formed during the combustion of cannabis ( 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-ethyl-2-methyl-1H-indole
Traditional Name1-ethyl-2-methylindole
CAS Registry Number40876-94-6
SMILES
CCN1C(C)=CC2=CC=CC=C12
InChI Identifier
InChI=1S/C11H13N/c1-3-12-9(2)8-10-6-4-5-7-11(10)12/h4-8H,3H2,1-2H3
InChI KeyXMOWAIVXKJWQBJ-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as n-alkylindoles. N-alkylindoles are compounds containing an indole moiety that carries an alkyl chain at the 1-position.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassIndoles and derivatives
Sub ClassN-alkylindoles
Direct ParentN-alkylindoles
Alternative Parents
Substituents
  • N-alkylindole
  • Indole
  • Benzenoid
  • Substituted pyrrole
  • 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
logP3.54ALOGPS
logP2.85ChemAxon
logS-2.6ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area4.93 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity51.94 m³·mol⁻¹ChemAxon
Polarizability18.99 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
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 ID149010
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound170432
PDB IDNot Available
ChEBI IDNot Available
References
General ReferencesNot Available