2-(2-chloroacetamido)-3-(1H-indol-3-yl)propanoic acid

• ChemBase ID: 231279
• Molecular Formular: C13H13ClN2O3
• Molecular Mass: 280.70692
• Monoisotopic Mass: 280.06146997
• SMILES: c1(c[nH]c2c1cccc2)CC(C(=O)O)NC(=O)CCl
• Canonical SMILES: ClCC(=O)NC(C(=O)O)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C13H13ClN2O3/c14-6-12(17)16-11(13(18)19)5-8-7-15-10-4-2-1-3-9(8)10/h1-4,7,11,15H,5-6H2,(H,16,17)(H,18,19)
• InChIKey: PGTJUXHMJYBSBW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-chloroacetamido)-3-(1H-indol-3-yl)propanoic acid
• IUPAC Traditional name: 2-(2-chloroacetamido)-3-(1H-indol-3-yl)propanoic acid
• Synonyms: 2-(2-Chloro-acetylamino)-3-(1H-indol-3-yl)-propionic acid

Database IDs

• CAS Number: 64709-57-5
• MDL Number: MFCD00022765
• PubChem SID: 164287189
• PubChem CID: 351832

CALCULATED PROPERTIES

• Acid pKa: 4.0408225
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.06223796
• LogD (pH = 7.4): -1.6026051
• Log P: 1.5325675
• Molar Refractivity: 70.3998 cm^3
• Polarizability: 28.298698 Å^3
• Polar Surface Area: 82.19 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 153 - 155°C
• Hydrophobicity(logP): 1.643

Product Information

• Purity: 95%