alpha-Methoxy-1H-indole-3-propanoic acid (CHEM031685)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-26 02:50:28 UTC
Update Date2016-11-09 01:19:18 UTC
Accession NumberCHEM031685
Identification
Common Namealpha-Methoxy-1H-indole-3-propanoic acid
ClassSmall Molecule
Descriptionalpha-Methoxy-1H-indole-3-propanoic acid is found in nuts. alpha-Methoxy-1H-indole-3-propanoic acid is a constituent of the skins of peanuts (Arachis hypogaea).
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
a-Methoxy-1H-indole-3-propanoateGenerator
a-Methoxy-1H-indole-3-propanoic acidGenerator
alpha-Methoxy-1H-indole-3-propanoateGenerator
Α-methoxy-1H-indole-3-propanoateGenerator
Α-methoxy-1H-indole-3-propanoic acidGenerator
2-Methoxy-3-(3-indolyl)propanoic acidHMDB
3-(1H-indol-3-yl)-2-MethoxypropanoateGenerator
Chemical FormulaC12H13NO3
Average Molecular Mass219.237 g/mol
Monoisotopic Mass219.090 g/mol
CAS Registry NumberNot Available
IUPAC Name3-(1H-indol-3-yl)-2-methoxypropanoic acid
Traditional Name3-(1H-indol-3-yl)-2-methoxypropanoic acid
SMILESCOC(CC1=CNC2=CC=CC=C12)C(O)=O
InChI IdentifierInChI=1S/C12H13NO3/c1-16-11(12(14)15)6-8-7-13-10-5-3-2-4-9(8)10/h2-5,7,11,13H,6H2,1H3,(H,14,15)
InChI KeyWTRLCCDSRUPILA-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
  • Substituted pyrrole
  • Benzenoid
  • Pyrrole
  • Heteroaromatic compound
  • Carboxylic acid derivative
  • Carboxylic acid
  • Dialkyl ether
  • Ether
  • Monocarboxylic acid or derivatives
  • Azacycle
  • Organooxygen compound
  • Organonitrogen compound
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic oxide
  • Carbonyl group
  • Hydrocarbon derivative
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.76 g/LALOGPS
logP2.01ALOGPS
logP1.93ChemAxon
logS-2.5ALOGPS
pKa (Strongest Acidic)4.2ChemAxon
pKa (Strongest Basic)-4.2ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area62.32 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity59.3 m³·mol⁻¹ChemAxon
Polarizability22.56 ųChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-006x-3920000000-9979b26f1d5b4b605854Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positivesplash10-00g3-9540000000-ae12b5b22401bf313cc9Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-0390000000-d97f943737519b37cecfSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0g4i-0940000000-778561e922f9e2b2c91aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00lu-1900000000-b01d4d4557cf4920a147Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-0390000000-fbb2e8690478538292f7Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-01b9-1940000000-c1ad700b80835ca90dbfSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-06dl-2900000000-540096f5b093a7bd0fceSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-2290000000-34f4dfd565bfe5d78178Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0159-0900000000-37f39d626cee4ddaa40aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-014i-0900000000-f6a69e091d431907ecdeSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-0930000000-abc14abdae16ddfd77f2Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001i-0900000000-b673f6df34ed23b50e29Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0frx-3900000000-7cfe4f0c7b32306943e0Spectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDHMDB0038339
FooDB IDFDB017674
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID35014550
ChEBI IDNot Available
PubChem Compound ID84128275
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.