3-[5-fluoro-2-(4-fluorophenyl)-1H-indol-3-yl]propanoic acid

• ChemBase ID: 250448
• Molecular Formular: C17H13F2NO2
• Molecular Mass: 301.2874264
• Monoisotopic Mass: 301.0914351
• SMILES: c1(c(c2c([nH]1)ccc(c2)F)CCC(=O)O)c1ccc(cc1)F
• Canonical SMILES: OC(=O)CCc1c([nH]c2c1cc(F)cc2)c1ccc(cc1)F
• InChI: InChI=1S/C17H13F2NO2/c18-11-3-1-10(2-4-11)17-13(6-8-16(21)22)14-9-12(19)5-7-15(14)20-17/h1-5,7,9,20H,6,8H2,(H,21,22)
• InChIKey: WSVINEDXBQGKDE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[5-fluoro-2-(4-fluorophenyl)-1H-indol-3-yl]propanoic acid
• IUPAC Traditional name: 3-[5-fluoro-2-(4-fluorophenyl)-1H-indol-3-yl]propanoic acid
• Synonyms: 3-[5-fluoro-2-(4-fluorophenyl)-1H-indol-3-yl]propanoic acid

Database IDs

• MDL Number: MFCD06660848
• PubChem SID: 164306358
• PubChem CID: 7131109

CALCULATED PROPERTIES

• Acid pKa: 4.3933725
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.8692539
• LogD (pH = 7.4): 1.1138525
• Log P: 4.006955
• Molar Refractivity: 78.4996 cm^3
• Polarizability: 31.795143 Å^3
• Polar Surface Area: 53.09 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 132 - 134°C
• Hydrophobicity(logP): 4.161

Product Information

• Purity: 95%