methyl 2-(2-chloroacetamido)-3-(1H-indol-3-yl)propanoate

• ChemBase ID: 84773
• Molecular Formular: C14H15ClN2O3
• Molecular Mass: 294.7335
• Monoisotopic Mass: 294.07712003
• SMILES: [nH]1cc(c2c1cccc2)CC(C(=O)OC)NC(=O)CCl
• Canonical SMILES: COC(=O)C(Cc1c[nH]c2c1cccc2)NC(=O)CCl
• InChI: InChI=1S/C14H15ClN2O3/c1-20-14(19)12(17-13(18)7-15)6-9-8-16-11-5-3-2-4-10(9)11/h2-5,8,12,16H,6-7H2,1H3,(H,17,18)
• InChIKey: KDURQOJTVSURJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(2-chloroacetamido)-3-(1H-indol-3-yl)propanoate
• IUPAC Traditional name: methyl 2-(2-chloroacetamido)-3-(1H-indol-3-yl)propanoate
• Synonyms: methyl 2-[(2-chloroacetyl)amino]-3-(1H-indol-3-yl)propanoate; methyl 2-[(chloroacetyl)amino]-3-(1H-indol-3-yl)propanoate

Database IDs

• CAS Number: 108273-71-8
• MDL Number: MFCD01566900
• PubChem SID: 162071889
• PubChem CID: 2794913

CALCULATED PROPERTIES

• Acid pKa: 10.178552
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.6784534
• LogD (pH = 7.4): 1.6778214
• Log P: 1.6784616
• Molar Refractivity: 75.1689 cm^3
• Polarizability: 30.381681 Å^3
• Polar Surface Area: 71.19 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 130 - 132°C
• Hydrophobicity(logP): 1.762

Product Information

• Purity: 95%