Showing Compound Card for 1,3,4-trimethyl carbazoles (CDB005814)

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Record Information
Version1.0
Created at2020-04-27 16:59:13 UTC
Updated at2021-01-04 18:49:22 UTC
CannabisDB IDCDB005814
Secondary Accession NumbersNot Available
Cannabis Compound Identification
Common Name1,3,4-trimethyl carbazoles
Description1,3,4-Trimethyl carbazole also known as 1,3,4-Trimethyl-9H-carbazole is a trimethylated derivative of carbazole. It belongs to the class of organic compounds known as carbazoles. Carbazoles are compounds containing a three-ring system containing a pyrrole ring fused on either side to a benzene ring. Carbazole is a tricyclic aromatic hydrocarbon consisting of two six-membered benzene rings fused on either side of a five-membered nitrogen-containing ring. 1,3,4-Trimethyl carbazoles is one of several structural isomers of trimethyl carbazole wherein three methyl groups are substituted at different positions of carbazole. Trimethyl carbazoles are found in cannabis smoke. 1,3,4-Trimethyl carbazoles is formed during the combustion of cannabis ( Ref:DOI ).
Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
SynonymsNot Available
Chemical FormulaC15H15N
Average Molecular Weight209.29
Monoisotopic Molecular Weight209.1204
IUPAC Name1,3,4-trimethyl-9H-carbazole
Traditional Name1,3,4-trimethyl-9H-carbazole
CAS Registry NumberNot Available
SMILES
CC1=C2NC3=CC=CC=C3C2=C(C)C(C)=C1
InChI Identifier
InChI=1S/C15H15N/c1-9-8-10(2)15-14(11(9)3)12-6-4-5-7-13(12)16-15/h4-8,16H,1-3H3
InChI KeySCTBPXCVYKNUJA-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as carbazoles. Carbazoles are compounds containing a three ring system containing a pyrrole ring fused on either side to a benzene ring.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassIndoles and derivatives
Sub ClassCarbazoles
Direct ParentCarbazoles
Alternative Parents
Substituents
  • Carbazole
  • Indole
  • Benzenoid
  • 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
logP4.58ALOGPS
logP4.63ChemAxon
logS-4.8ALOGPS
pKa (Strongest Acidic)15.61ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area15.79 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity68.6 m³·mol⁻¹ChemAxon
Polarizability25.13 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MS1,3,4-trimethyl carbazoles, 1 TMS, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MSNot Available
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 ID530842
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound610657
PDB IDNot Available
ChEBI IDNot Available
References
General ReferencesNot Available