3-[2-(2,4-dimethoxyphenyl)-1H-indol-3-yl]propanoic acid

• ChemBase ID: 263539
• Molecular Formular: C19H19NO4
• Molecular Mass: 325.35846
• Monoisotopic Mass: 325.13140809
• SMILES: c1(c(c2c([nH]1)cccc2)CCC(=O)O)c1c(cc(cc1)OC)OC
• Canonical SMILES: COc1ccc(c(c1)OC)c1[nH]c2c(c1CCC(=O)O)cccc2
• InChI: InChI=1S/C19H19NO4/c1-23-12-7-8-15(17(11-12)24-2)19-14(9-10-18(21)22)13-5-3-4-6-16(13)20-19/h3-8,11,20H,9-10H2,1-2H3,(H,21,22)
• InChIKey: WEVWBIJISCZDAJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(2,4-dimethoxyphenyl)-1H-indol-3-yl]propanoic acid
• IUPAC Traditional name: 3-[2-(2,4-dimethoxyphenyl)-1H-indol-3-yl]propanoic acid
• Synonyms: 3-[2-(2,4-dimethoxyphenyl)-1H-indol-3-yl]propanoic acid

Database IDs

• MDL Number: MFCD09040962
• PubChem SID: 164319449
• PubChem CID: 16767621

CALCULATED PROPERTIES

• Acid pKa: 4.3437204
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.2224705
• LogD (pH = 7.4): 0.47547323
• Log P: 3.4062088
• Molar Refractivity: 90.9932 cm^3
• Polarizability: 37.56049 Å^3
• Polar Surface Area: 71.55 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 167 - 169°C
• Hydrophobicity(logP): 3.15

Product Information

• Purity: 95%