Showing Compound Card for 1-Ethyl-1H-pyrrolo[2,3-b]pyridine (CDB005559)

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Record Information
Version1.0
Created at2020-04-27 16:32:40 UTC
Updated at2021-01-04 20:37:46 UTC
CannabisDB IDCDB005559
Secondary Accession NumbersNot Available
Cannabis Compound Identification
Common Name1-Ethyl-1H-pyrrolo[2,3-b]pyridine
Description1-Ethyl-1H-pyrrolo[2,3-b]pyridine, also known as 1-ethyl-7-azaindole, belongs to the class of organic compounds known as pyrrolopyridines. Pyrrolopyridines are compounds containing a pyrrolopyridine moiety, which consists of a pyrrole ring fused to a pyridine. Pyrrole is a 5-membered ring consisting of four carbon atoms and one nitrogen atom. Pyridine is a 6-membered ring consisting of five carbon atoms and one nitrogen center. 1-Ethyl-1H-pyrrolo[2,3-b]pyridine is a strongly basic compound. 1-Ethyl-1H-pyrrolo[2,3-b]pyridine is an ethylated derivative of pyrrolopyridine. 1-Ethyl-1H-pyrrolo[2,3-b]pyridine is one of several structural isomers of ethylpyrrolopyridine which is substituted by one ethyl group at different positions. Ethylpyrrolopyridines are found in marijuana smoke ( Ref:DOI ). 1-Ethyl-1H-pyrrolo[2,3-b]pyridine is formed during the combustion of cannabis.
Structure
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MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
SynonymsNot Available
Chemical FormulaC9H10N2
Average Molecular Weight146.19
Monoisotopic Molecular Weight146.0844
IUPAC Name1-ethyl-1H-pyrrolo[2,3-b]pyridine
Traditional Name1-ethylpyrrolo[2,3-b]pyridine
CAS Registry Number126344-09-0
SMILES
CCN1C=CC2=C1N=CC=C2
InChI Identifier
InChI=1S/C9H10N2/c1-2-11-7-5-8-4-3-6-10-9(8)11/h3-7H,2H2,1H3
InChI KeyWRYJRJSQPWZHHU-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as pyrrolopyridines. Pyrrolopyridines are compounds containing a pyrrolopyridine moiety, which consists of a pyrrole ring fused to a pyridine. Pyrrole is 5-membered ring consisting of four carbon atoms and one nitrogen atom. Pyridine is a 6-membered ring consisting of five carbon atoms and one nitrogen center.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassPyrrolopyridines
Sub ClassNot Available
Direct ParentPyrrolopyridines
Alternative Parents
Substituents
  • Pyrrolopyridine
  • Substituted pyrrole
  • 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
logP2.19ALOGPS
logP1.8ChemAxon
logS-1.9ALOGPS
pKa (Strongest Basic)4.39ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.82 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity44.59 m³·mol⁻¹ChemAxon
Polarizability16.24 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
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 ID9993841
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound11819187
PDB IDNot Available
ChEBI IDNot Available
References
General ReferencesNot Available