Showing Compound Card for 9-ethyl-1-azacarbazole (CDB005627)

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Record Information
Version1.0
Created at2020-04-27 16:39:35 UTC
Updated at2021-01-04 20:37:47 UTC
CannabisDB IDCDB005627
Secondary Accession NumbersNot Available
Cannabis Compound Identification
Common Name9-ethyl-1-azacarbazole
DescriptionN-Ethyl-1-azacarbazole, also known as 9-ethyl-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). N-Ethyl-1-azacarbazole is a strongly basic compound. N-Ethyl-1-azacarbazole is an ethylated derivative of 1-azacarbazole or alpha-carboline. Alpha-carboline is a light brown solid. N-Ethyl-1-azacarbazole is also classified as alkylazacarbazole and one of several structural isomers of alpha-carboline which is substituted by one ethyl group at different positions. N-Ethyl-1-azacarbazole is found in marijuana smoke ( Ref:DOI ). N-Ethyl-1-azacarbazole is formed during the combustion of cannabis.
Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
SynonymsNot Available
Chemical FormulaC13H12N2
Average Molecular Weight196.25
Monoisotopic Molecular Weight196.1
IUPAC Name9-ethyl-9H-pyrido[2,3-b]indole
Traditional Name9-ethylpyrido[2,3-b]indole
CAS Registry NumberNot Available
SMILES
CCN1C2=CC=CC=C2C2=CC=CN=C12
InChI Identifier
InChI=1S/C13H12N2/c1-2-15-12-8-4-3-6-10(12)11-7-5-9-14-13(11)15/h3-9H,2H2,1H3
InChI KeyMIXBAUMGSFPTQF-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
logP3.44ALOGPS
logP2.82ChemAxon
logS-3ALOGPS
pKa (Strongest Basic)2.84ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.82 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity60.91 m³·mol⁻¹ChemAxon
Polarizability22.15 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 Compound129265264
PDB IDNot Available
ChEBI IDNot Available
References
General ReferencesNot Available