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

• ChemBase ID: 230636
• Molecular Formular: C18H15ClN2O3
• Molecular Mass: 342.7763
• Monoisotopic Mass: 342.07712003
• SMILES: C(=O)(c1c(Cl)cccc1)NC(C(=O)O)Cc1c[nH]c2c1cccc2
• Canonical SMILES: OC(=O)C(Cc1c[nH]c2c1cccc2)NC(=O)c1ccccc1Cl
• InChI: InChI=1S/C18H15ClN2O3/c19-14-7-3-1-6-13(14)17(22)21-16(18(23)24)9-11-10-20-15-8-4-2-5-12(11)15/h1-8,10,16,20H,9H2,(H,21,22)(H,23,24)
• InChIKey: PIHNVMQBEJPYDL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00522689
• PubChem SID: 164286546
• PubChem CID: 3732575

CALCULATED PROPERTIES

• Acid pKa: 3.8026094
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.7537657
• LogD (pH = 7.4): 0.19225949
• Log P: 3.4534428
• Molar Refractivity: 91.1219 cm^3
• Polarizability: 35.87202 Å^3
• Polar Surface Area: 82.19 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.675

Product Information

• Purity: 95%