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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:54:16 UTC
Update Date2023-02-21 17:23:13 UTC
HMDB IDHMDB0033188
Secondary Accession Numbers
  • HMDB33188
Metabolite Identification
Common Name3-Amino-1-methyl-5H-pyrido[4,3-b]indole
Description3-Amino-1-methyl-5H-pyrido[4,3-b]indole, also known as tryptophan pyrolysis product 2 or 1-methyl-3-amino-5H-pyrido(4,3-b)indole, belongs to the class of organic compounds known as gamma carbolines. These are polycyclic aromatic compounds containing a gamma-carbazole(5H-pyrido[4,3-b]indole) moiety, with a structure characterized by the presence of pyridine fused to the pyrrole ring of an indole. Based on a literature review a significant number of articles have been published on 3-Amino-1-methyl-5H-pyrido[4,3-b]indole.
Structure
Data?1677000193
Synonyms
Chemical FormulaC12H11N3
Average Molecular Weight197.2358
Monoisotopic Molecular Weight197.095297367
IUPAC Name1-methyl-5H-pyrido[4,3-b]indol-3-amine
Traditional Name1-methyl-5H-pyrido[4,3-b]indol-3-amine
CAS Registry Number62450-07-1
SMILES
CC1=NC(N)=CC2=C1C1=CC=CC=C1N2
InChI Identifier
InChI=1S/C12H11N3/c1-7-12-8-4-2-3-5-9(8)15-10(12)6-11(13)14-7/h2-6,15H,1H3,(H2,13,14)
InChI KeyLKKMLIBUAXYLOY-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as gamma carbolines. These are polycyclic aromatic compounds containing a gamma-carbazole(5H-pyrido[4,3-b]indole) moiety, with a structure characterized by the presence of pyridine fused to the pyrrole ring of an indole.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassIndoles and derivatives
Sub ClassPyridoindoles
Direct ParentGamma carbolines
Alternative Parents
Substituents
  • Gamma-carboline
  • Indole
  • Pyrrolopyridine
  • Aminopyridine
  • Methylpyridine
  • Imidolactam
  • Benzenoid
  • Pyridine
  • Heteroaromatic compound
  • Pyrrole
  • Azacycle
  • Hydrocarbon derivative
  • Primary amine
  • Organonitrogen compound
  • Amine
  • Organic nitrogen compound
  • Organopnictogen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Process
Role
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point242 - 247 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility32.86 mg/L @ 25 °C (est)The Good Scents Company Information System
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB011200
KNApSAcK IDNot Available
Chemspider ID4447540
KEGG Compound IDC14416
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound5284476
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1379881
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References