Showing Compound Card for 1-azacarbazole (CDB005632)

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Record Information
Version1.0
Created at2020-04-27 16:40:06 UTC
Updated at2021-01-04 20:37:47 UTC
CannabisDB IDCDB005632
Secondary Accession NumbersNot Available
Cannabis Compound Identification
Common Name1-azacarbazole
Description1-azacarbazole, also known as 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). alpha-Carboline is a strongly basic compound. alpha-Carboline is a light brown solid. alpha-Carboline is a constituent of marijuana smoke and a carcinogenic compound which is formed during the combustion of cannabis ( Ref:DOI ).
Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
ValueSource
alpha-CarbolineMeSH
alpha-Carboline, 2H-labeledMeSH
a-CarbolineGenerator
α-carbolineGenerator
Chemical FormulaC11H8N2
Average Molecular Weight168.2
Monoisotopic Molecular Weight168.0687
IUPAC Name9H-pyrido[2,3-b]indole
Traditional Name9H-pyrido[2,3-b]indole
CAS Registry Number244-76-8
SMILES
N1C2=CC=CC=C2C2=CC=CN=C12
InChI Identifier
InChI=1S/C11H8N2/c1-2-6-10-8(4-1)9-5-3-7-12-11(9)13-10/h1-7H,(H,12,13)
InChI KeyBPMFPOGUJAAYHL-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
  • 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
logP3.02ALOGPS
logP2.24ChemAxon
logS-2.7ALOGPS
pKa (Strongest Acidic)14.17ChemAxon
pKa (Strongest Basic)2.13ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area28.68 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity51.27 m³·mol⁻¹ChemAxon
Polarizability18.16 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MS1-azacarbazole, 1 TMS, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
MS/MSLC-MS/MS Spectrum - LC-ESI-QFT 20V, positivesplash10-014i-0900000000-4ed1122af0530da225f32020-07-21View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF 10V, positivesplash10-014i-0900000000-86c1b05392b6d7ed61a22020-07-21View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF 20V, positivesplash10-014i-0900000000-10d96f6be36f255ddc142020-07-21View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF 30V, positivesplash10-014i-0900000000-319c5b06a3fb605d32f42020-07-21View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF 40V, positivesplash10-014i-0900000000-f5981a2a8ad165d5b1442020-07-21View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF 50V, positivesplash10-014l-0900000000-90c7ad3a440befdb36502020-07-21View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF 25V, positivesplash10-014i-0900000000-4ee9d15e6299f2323abf2020-07-21View 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 IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound67486
PDB IDNot Available
ChEBI IDNot Available
References
General ReferencesNot Available