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

• ChemBase ID: 250449
• Molecular Formular: C18H17NO3
• Molecular Mass: 295.33248
• Monoisotopic Mass: 295.12084341
• SMILES: c1(c(c2c([nH]1)cccc2)CCC(=O)O)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1[nH]c2c(c1CCC(=O)O)cccc2
• InChI: InChI=1S/C18H17NO3/c1-22-13-8-6-12(7-9-13)18-15(10-11-17(20)21)14-4-2-3-5-16(14)19-18/h2-9,19H,10-11H2,1H3,(H,20,21)
• InChIKey: AYISILBMVSEZSN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06660847
• PubChem SID: 164306359
• PubChem CID: 7131111

CALCULATED PROPERTIES

• Acid pKa: 4.5071583
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.5302503
• LogD (pH = 7.4): 0.76069605
• Log P: 3.56388
• Molar Refractivity: 84.53 cm^3
• Polarizability: 35.069553 Å^3
• Polar Surface Area: 62.32 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 134 - 136°C
• Hydrophobicity(logP): 3.637

Product Information

• Purity: 95%