Showing Compound Card for N-butyl-1-azacarbazole (CDB005633)

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Record Information
Version1.0
Created at2020-04-27 16:40:12 UTC
Updated at2021-01-04 18:49:01 UTC
CannabisDB IDCDB005633
Secondary Accession NumbersNot Available
Cannabis Compound Identification
Common NameN-butyl-1-azacarbazole
DescriptionN-butyl-1-azacarbazole also known as N-butyl-alpha-carboline, is a butylated derivative of 1-azacarbazole or alpha-carboline. It 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). N-butyl-1-azacarbazole is also classified as an alkylazacarbazole and one of several alkyl derivatives of alpha-carboline. Alpha-carboline is a carcinogenic compound formed during cooking processes and from the combustion of plant materials. There are three different isomers of carbolines – alpha, beta and gamma. They differ in the position of the nitrogen in the pyridine ring attached to the indole core, with the alpha isoform having the pyridine nitrogen closest to the indole nitrogen and the gamma isoform have the pyridine nitrogen furthest from the indole nitrogen. N-butyl-1-azacarbazole is found in marijuana smoke ( Ref:DOI ) and is formed during the combustion of cannabis.
Structure
Thumb
MOLSDFPDBSMILESInChI
SynonymsNot Available
Chemical FormulaC15H16N2
Average Molecular Weight224.31
Monoisotopic Molecular Weight224.1313
IUPAC Name9-butyl-9H-pyrido[2,3-b]indole
Traditional Name9-butylpyrido[2,3-b]indole
CAS Registry NumberNot Available
SMILES
CCCCN1C2=CC=CC=C2C2=CC=CN=C12
InChI Identifier
InChI=1S/C15H16N2/c1-2-3-11-17-14-9-5-4-7-12(14)13-8-6-10-16-15(13)17/h4-10H,2-3,11H2,1H3
InChI KeyHKZMWDMURIRYDS-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
  • N-alkylindole
  • Pyrrolopyridine
  • Indole
  • Benzenoid
  • Substituted pyrrole
  • 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
logP4.49ALOGPS
logP3.79ChemAxon
logS-3.8ALOGPS
pKa (Strongest Basic)2.84ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.82 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity70.04 m³·mol⁻¹ChemAxon
Polarizability26.3 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
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 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