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

• ChemBase ID: 230635
• Molecular Formular: C18H15ClN2O3
• Molecular Mass: 342.7763
• Monoisotopic Mass: 342.07712003
• SMILES: c1(c[nH]c2c1cccc2)CC(NC(=O)c1ccc(cc1)Cl)C(=O)O
• Canonical SMILES: Clc1ccc(cc1)C(=O)NC(C(=O)O)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C18H15ClN2O3/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: QJERBBQXOMUURJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4-chlorophenyl)formamido]-3-(1H-indol-3-yl)propanoic acid
• IUPAC Traditional name: 2-[(4-chlorophenyl)formamido]-3-(1H-indol-3-yl)propanoic acid
• Synonyms: 2-(4-Chloro-benzoylamino)-3-(1H-indol-3-yl)-propionic acid

Database IDs

• CAS Number: 39544-74-6
• MDL Number: MFCD01123336
• PubChem SID: 164286545
• PubChem CID: 2787526

CALCULATED PROPERTIES

• Acid pKa: 3.7930586
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.7445374
• LogD (pH = 7.4): 0.18788378
• Log P: 3.4534428
• Molar Refractivity: 91.1219 cm^3
• Polarizability: 35.85813 Å^3
• Polar Surface Area: 82.19 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.505

Product Information

• Purity: 95%