Showing Compound Card for 4,5-Dimethyl-1H-pyrrolo[2,3-b]pyridine (CDB005558)

Jump To Section:
IdentificationTaxonomyOntologyPhysical propertiesSpectraProtein targetPathwaysConcentrationsLinksReferencesXML
Record Information
Version1.0
Created at2020-04-27 16:32:34 UTC
Updated at2021-01-04 20:37:46 UTC
CannabisDB IDCDB005558
Secondary Accession NumbersNot Available
Cannabis Compound Identification
Common Name4,5-Dimethyl-1H-pyrrolo[2,3-b]pyridine
Description4,5-Dimethyl-1H-pyrrolo[2,3-b]pyridine, also known as 4,5-dimethyl-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. 4,5-Dimethyl-1H-pyrrolo[2,3-b]pyridine is a strongly basic compound. 2,6-Dimethyl-1H-pyrrolo[2,3-b]pyridine is a dimethylated derivative of pyrrolopyridine. 4,5-Dimethyl-1H-pyrrolo[2,3-b]pyridine is one of several structural isomers of dimethylpyrrolopyridine which is substituted by two methyl groups at different positions. Dimethylpyrrolopyridines are found in marijuana smoke ( Ref:DOI ). 4,5-Dimethyl-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 Name4,5-dimethyl-7H-pyrrolo[2,3-b]pyridine
Traditional Name4,5-dimethyl-7H-pyrrolo[2,3-b]pyridine
CAS Registry NumberNot Available
SMILES
CC1=CNC2=NC=CC2=C1C
InChI Identifier
InChI=1S/C9H10N2/c1-6-5-11-9-8(7(6)2)3-4-10-9/h3-5H,1-2H3,(H,10,11)
InChI KeyZTRLHLICPBFDOZ-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
  • Methylpyridine
  • 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
logP1.35ALOGPS
logP2.25ChemAxon
logS-2ALOGPS
pKa (Strongest Acidic)13ChemAxon
pKa (Strongest Basic)2.81ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area28.68 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity45.02 m³·mol⁻¹ChemAxon
Polarizability16.33 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-MS4,5-Dimethyl-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 ID15719077
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound21743837
PDB IDNot Available
ChEBI IDNot Available
References
General ReferencesNot Available