Showing metabocard for 5-Methoxytryptophol (BMDB0001896)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-09-30 22:48:44 UTC
Update Date2020-04-22 15:09:02 UTC
BMDB IDBMDB0001896
Secondary Accession Numbers
  • BMDB01896
Metabolite Identification
Common Name5-Methoxytryptophol
Description5-Methoxytryptophol belongs to the class of organic compounds known as 3-alkylindoles. 3-alkylindoles are compounds containing an indole moiety that carries an alkyl chain at the 3-position. Based on a literature review a small amount of articles have been published on 5-Methoxytryptophol.
Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
ValueSource
MethoxytryptopholMeSH
5-Methoxy-1H-indole-3-ethanolHMDB
5-Methoxyindole-3-ethanolHMDB
5-MethoxytryptopholMeSH
Chemical FormulaC11H13NO2
Average Molecular Weight191.2264
Monoisotopic Molecular Weight191.094628665
IUPAC Name2-(5-methoxy-1H-indol-3-yl)ethan-1-ol
Traditional Namemethoxytryptophol
CAS Registry Number712-09-4
SMILES
COC1=CC=C2NC=C(CCO)C2=C1
InChI Identifier
InChI=1S/C11H13NO2/c1-14-9-2-3-11-10(6-9)8(4-5-13)7-12-11/h2-3,6-7,12-13H,4-5H2,1H3
InChI KeyQLWKTGDEPLRFAT-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as 3-alkylindoles. 3-alkylindoles are compounds containing an indole moiety that carries an alkyl chain at the 3-position.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassIndoles and derivatives
Sub ClassIndoles
Direct Parent3-alkylindoles
Alternative Parents
Substituents
  • 3-alkylindole
  • Anisole
  • Alkyl aryl ether
  • Substituted pyrrole
  • Benzenoid
  • Pyrrole
  • Heteroaromatic compound
  • Ether
  • Azacycle
  • Hydrocarbon derivative
  • Organopnictogen compound
  • Alcohol
  • Primary alcohol
  • Organooxygen compound
  • Organonitrogen compound
  • Organic oxygen compound
  • Organic nitrogen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External Descriptors
Ontology
StatusExpected but not Quantified
Origin
  • Endogenous
BiofunctionNot Available
ApplicationNot Available
Cellular locationsNot Available
Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP1.84ALOGPS
logP1.44ChemAxon
logS-2.5ALOGPS
pKa (Strongest Acidic)15.83ChemAxon
pKa (Strongest Basic)-2.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area45.25 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity55.18 m³·mol⁻¹ChemAxon
Polarizability20.86 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0001896
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB022726
KNApSAcK IDNot Available
Chemspider ID12305
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkTryptophol
METLIN IDNot Available
PubChem Compound12835
PDB IDNot Available
ChEBI ID114833
References
Synthesis ReferenceTaborsky, Robert G.; Delvigs, Peter. Synthesis of some substituted tryptophols of possible physiological importance and a study with 3-(2-acetoxyethyl)-5-methoxyindole (5-methoxytryptophol O-acetate) on sexual maturation. J. Med. Chem., 1966, 9 (2), pp 251–254 DOI: 10.1021/jm00320a028
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available