3-(5-fluoro-2-phenyl-1H-indol-3-yl)propanoic acid

• ChemBase ID: 253143
• Molecular Formular: C17H14FNO2
• Molecular Mass: 283.2969632
• Monoisotopic Mass: 283.10085691
• SMILES: c1(c(c2c([nH]1)ccc(c2)F)CCC(=O)O)c1ccccc1
• Canonical SMILES: OC(=O)CCc1c([nH]c2c1cc(F)cc2)c1ccccc1
• InChI: InChI=1S/C17H14FNO2/c18-12-6-8-15-14(10-12)13(7-9-16(20)21)17(19-15)11-4-2-1-3-5-11/h1-6,8,10,19H,7,9H2,(H,20,21)
• InChIKey: OLRWQHZTBMDOHC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(5-fluoro-2-phenyl-1H-indol-3-yl)propanoic acid
• IUPAC Traditional name: 3-(5-fluoro-2-phenyl-1H-indol-3-yl)propanoic acid
• Synonyms: 3-(5-fluoro-2-phenyl-1H-indol-3-yl)propanoic acid

Database IDs

• MDL Number: MFCD06660845
• PubChem SID: 164309053
• PubChem CID: 16227647

CALCULATED PROPERTIES

• Acid pKa: 4.6500616
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.9578323
• LogD (pH = 7.4): 1.1802932
• Log P: 3.8642533
• Molar Refractivity: 78.2832 cm^3
• Polarizability: 32.164967 Å^3
• Polar Surface Area: 53.09 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 161 - 163°C
• Hydrophobicity(logP): 4.002

Product Information

• Purity: 95%