Showing Compound Card for 2-Ethyl-1H-pyrrolo[2,3-b]pyridine (CDB005560)

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Record Information
Version1.0
Created at2020-04-27 16:32:46 UTC
Updated at2021-01-04 20:37:46 UTC
CannabisDB IDCDB005560
Secondary Accession NumbersNot Available
Cannabis Compound Identification
Common Name2-Ethyl-1H-pyrrolo[2,3-b]pyridine
Description2-Ethyl-1H-pyrrolo[2,3-b]pyridine, also known as 2-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. 2-Ethyl-1H-pyrrolo[2,3-b]pyridine is a strongly basic compound. 2-Ethyl-1H-pyrrolo[2,3-b]pyridine is an ethylated derivative of pyrrolopyridine. 2-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 ). 2-Ethyl-1H-pyrrolo[2,3-b]pyridine is formed during the combustion of cannabis.
Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
SynonymsNot Available
Chemical FormulaC9H10N2
Average Molecular Weight146.19
Monoisotopic Molecular Weight146.0844
IUPAC Name2-ethyl-1H-pyrrolo[2,3-b]pyridine
Traditional Name2-ethyl-1H-pyrrolo[2,3-b]pyridine
CAS Registry Number23612-49-9
SMILES
CCC1=CC2=C(N1)N=CC=C2
InChI Identifier
InChI=1S/C9H10N2/c1-2-8-6-7-4-3-5-10-9(7)11-8/h3-6H,2H2,1H3,(H,10,11)
InChI KeyNPTVWPJFZZCZOI-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
  • 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
logP2.35ALOGPS
logP1.94ChemAxon
logS-1.6ALOGPS
pKa (Strongest Acidic)15.82ChemAxon
pKa (Strongest Basic)3.59ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area28.68 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity44.61 m³·mol⁻¹ChemAxon
Polarizability16.53 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MS2-Ethyl-1H-pyrrolo[2,3-b]pyridine, 1 TMS, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
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 ID512333
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound589377
PDB IDNot Available
ChEBI IDNot Available
References
General ReferencesNot Available