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

• ChemBase ID: 250362
• Molecular Formular: C17H14FNO2
• Molecular Mass: 283.2969632
• Monoisotopic Mass: 283.10085691
• SMILES: c1(c(c2c([nH]1)cccc2)CCC(=O)O)c1ccc(cc1)F
• Canonical SMILES: OC(=O)CCc1c([nH]c2c1cccc2)c1ccc(cc1)F
• InChI: InChI=1S/C17H14FNO2/c18-12-7-5-11(6-8-12)17-14(9-10-16(20)21)13-3-1-2-4-15(13)19-17/h1-8,19H,9-10H2,(H,20,21)
• InChIKey: YKHLOIXZUIBBHT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06660846
• PubChem SID: 164306272
• PubChem CID: 7130984

CALCULATED PROPERTIES

• Acid pKa: 4.63235
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.942312
• LogD (pH = 7.4): 1.1651802
• Log P: 3.8642533
• Molar Refractivity: 78.2832 cm^3
• Polarizability: 32.163017 Å^3
• Polar Surface Area: 53.09 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 125 - 127°C
• Hydrophobicity(logP): 3.879

Product Information

• Purity: 95%