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

• ChemBase ID: 251068
• Molecular Formular: C18H15FN2O3
• Molecular Mass: 326.3217032
• Monoisotopic Mass: 326.10667057
• SMILES: c1(c[nH]c2c1cccc2)CC(NC(=O)c1ccc(cc1)F)C(=O)O
• Canonical SMILES: Fc1ccc(cc1)C(=O)NC(C(=O)O)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C18H15FN2O3/c19-13-7-5-11(6-8-13)17(22)21-16(18(23)24)9-12-10-20-15-4-2-1-3-14(12)15/h1-8,10,16,20H,9H2,(H,21,22)(H,23,24)
• InChIKey: IQPJLNVWVQKWMI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 39545-02-3
• MDL Number: MFCD00690951
• PubChem SID: 164306978
• PubChem CID: 3111844

CALCULATED PROPERTIES

• Acid pKa: 3.8046288
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.2943691
• LogD (pH = 7.4): -0.2681535
• Log P: 2.9921
• Molar Refractivity: 86.5335 cm^3
• Polarizability: 33.65056 Å^3
• Polar Surface Area: 82.19 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 95 - 98°C
• Hydrophobicity(logP): 2.935

Product Information

• Purity: 95%