Showing Compound Card for 4-Ethyl alpha-carboline (CDB006022)

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Record Information
Version1.0
Created at2020-04-27 17:21:31 UTC
Updated at2021-01-22 17:44:17 UTC
CannabisDB IDCDB006022
Secondary Accession NumbersNot Available
Cannabis Compound Identification
Common Name4-Ethyl alpha-carboline
Description4-Methyl-alpha-carboline also known as 4-Methyl-9H-pyrido[2,3-b]indole, belongs to the class of organic compounds known as alpha carbolines. These are organic compounds containing a pyrido[2,3-b]indole core (which is a pyridine fused to an indole). 4-Methyl-alpha-carboline is a moderately basic compound (based on its pKa). 4-Methyl-alpha-carboline is formed during the combustion of cannabis and is therefore a constituent of cannabis smoke (Ref: Ref:DOI ).
Structure
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MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
SynonymsNot Available
Chemical FormulaC13H12N2
Average Molecular Weight196.25
Monoisotopic Molecular Weight196.1
IUPAC Name4-ethyl-9H-pyrido[2,3-b]indole
Traditional Name4-ethyl-9H-pyrido[2,3-b]indole
CAS Registry Number33452-70-9
SMILES
CCC1=C2C(NC3=CC=CC=C23)=NC=C1
InChI Identifier
InChI=1S/C13H12N2/c1-2-9-7-8-14-13-12(9)10-5-3-4-6-11(10)15-13/h3-8H,2H2,1H3,(H,14,15)
InChI KeyMLVRUBJDWFCNHK-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as alpha carbolines. These are organic compounds containing a pyrido[2,3-b]indole core (which is a pyridine fused to an indole).
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassIndoles and derivatives
Sub ClassPyridoindoles
Direct ParentAlpha carbolines
Alternative Parents
Substituents
  • Alpha-carboline
  • Pyrrolopyridine
  • Indole
  • Benzenoid
  • Pyridine
  • Heteroaromatic compound
  • Pyrrole
  • Azacycle
  • Organic nitrogen 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
logP3.79ALOGPS
logP3.2ChemAxon
logS-3.6ALOGPS
pKa (Strongest Acidic)14.05ChemAxon
pKa (Strongest Basic)2.85ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area28.68 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity60.91 m³·mol⁻¹ChemAxon
Polarizability22.05 ųChemAxon
Number of Rings3ChemAxon
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 ID57537124
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound71361125
PDB IDNot Available
ChEBI IDNot Available
References
General ReferencesNot Available