Showing Compound Card for 1-Methyl-alpha-carboline (CDB006058)

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Record Information
Version1.0
Created at2020-04-27 17:25:10 UTC
Updated at2021-01-06 19:07:02 UTC
CannabisDB IDCDB006058
Secondary Accession NumbersNot Available
Cannabis Compound Identification
Common Name1-Methyl-alpha-carboline
Description1-Methyl-1H,9H,9aH-pyrido[2,3-b]indole also known as 1-Methyl-alpha-carboline, 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). 1-Methyl-1H,9H,9aH-pyrido[2,3-b]indole is a very strong basic compound (based on its pKa). 1-Methyl-1H,9H,9aH-pyrido[2,3-b]indole is formed during the combustion of cannabis and is therefore a constituent of cannabis smoke ( Ref:DOI ).
Structure
Thumb
MOLSDFPDBSMILESInChI
SynonymsNot Available
Chemical FormulaC12H12N2
Average Molecular Weight184.24
Monoisotopic Molecular Weight184.1
IUPAC Name1-methyl-1H,9H,9aH-pyrido[2,3-b]indole
Traditional Name1-methyl-9H,9aH-pyrido[2,3-b]indole
CAS Registry NumberNot Available
SMILES
CN1C=CC=C2C1NC1=CC=CC=C21
InChI Identifier
InChI=1S/C12H12N2/c1-14-8-4-6-10-9-5-2-3-7-11(9)13-12(10)14/h2-8,12-13H,1H3
InChI KeyHUMXIPXULURZSN-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
  • Dihydroindole
  • Secondary aliphatic/aromatic amine
  • Dihydropyridine
  • Benzenoid
  • Azacycle
  • Secondary amine
  • 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
logP2.14ALOGPS
logP1.99ChemAxon
logS-1ALOGPS
pKa (Strongest Acidic)14.29ChemAxon
pKa (Strongest Basic)5.93ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area15.27 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity60.53 m³·mol⁻¹ChemAxon
Polarizability20.75 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 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