3-(5-methoxy-1H-indol-3-yl)propanoic acid

• ChemBase ID: 5361
• Molecular Formular: C12H13NO3
• Molecular Mass: 219.23652
• Monoisotopic Mass: 219.08954328
• SMILES: [nH]1c2ccc(cc2c(CCC(=O)O)c1)OC
• Canonical SMILES: COc1ccc2c(c1)c(CCC(=O)O)c[nH]2
• InChI: InChI=1S/C12H13NO3/c1-16-9-3-4-11-10(6-9)8(7-13-11)2-5-12(14)15/h3-4,6-7,13H,2,5H2,1H3,(H,14,15)
• InChIKey: ZLSZCJIWILJKMR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(5-methoxy-1H-indol-3-yl)propanoic acid
• IUPAC Traditional name: 3-(5-methoxy-1H-indol-3-yl)propanoic acid
• Synonyms: 3-(5-Methoxy-1H-indol-3-yl)-propionic acid; 3-(5-methoxy-1H-indol-3-yl)propanoic acid

Database IDs

• MDL Number: MFCD01464547
• PubChem SID: 160968790; 99444194
• PubChem CID: 181137

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.4493947
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.9104592
• LogD (pH = 7.4): -0.8527885
• Log P: 1.9966536
• Molar Refractivity: 59.5163 cm^3
• Polarizability: 24.075645 Å^3
• Polar Surface Area: 62.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 1.94
• LOG S: -2.81
• Solubility (Water): 3.36e-01 g/l

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Classification: Derivatives & analogs of Natural Compounds

DETAILS

DrugBank - DB07723

Drug information: experimental