Showing Compound Card for N-butyl-7-Azaindole (CDB006026)

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Record Information
Version1.0
Created at2020-04-27 17:21:56 UTC
Updated at2021-01-06 19:07:01 UTC
CannabisDB IDCDB006026
Secondary Accession NumbersNot Available
Cannabis Compound Identification
Common NameN-butyl-7-Azaindole
DescriptionN-butyl-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 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. N-butyl-7-Azaindole is a strongly basic compound (based on its pKa). N-butyl-7-Azaindole is formed during the combustion of cannabis and is therefore a constituent of cannabis smoke ( Ref:DOI ).
Structure
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MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
SynonymsNot Available
Chemical FormulaC11H14N2
Average Molecular Weight174.25
Monoisotopic Molecular Weight174.1157
IUPAC Name1-butyl-1H-pyrrolo[2,3-b]pyridine
Traditional Name1-butylpyrrolo[2,3-b]pyridine
CAS Registry NumberNot Available
SMILES
CCCCN1C=CC2=C1N=CC=C2
InChI Identifier
InChI=1S/C11H14N2/c1-2-3-8-13-9-6-10-5-4-7-12-11(10)13/h4-7,9H,2-3,8H2,1H3
InChI KeyCOVJZVLBFHYCHJ-UHFFFAOYSA-N
Chemical Taxonomy
ClassificationNot classified
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
logP3.26ALOGPS
logP2.77ChemAxon
logS-2.4ALOGPS
pKa (Strongest Basic)4.39ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.82 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity53.71 m³·mol⁻¹ChemAxon
Polarizability20.36 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
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 ID17330880
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound16202547
PDB IDNot Available
ChEBI IDNot Available
References
General ReferencesNot Available