ethyl 5-bromo-3-(2-chloroacetamido)-1H-indole-2-carboxylate

• ChemBase ID: 36065
• Molecular Formular: C13H12BrClN2O3
• Molecular Mass: 359.60298
• Monoisotopic Mass: 357.97198193
• SMILES: c1(ccc2[nH]c(c(c2c1)NC(=O)CCl)C(=O)OCC)Br
• Canonical SMILES: CCOC(=O)c1[nH]c2c(c1NC(=O)CCl)cc(cc2)Br
• InChI: InChI=1S/C13H12BrClN2O3/c1-2-20-13(19)12-11(17-10(18)6-15)8-5-7(14)3-4-9(8)16-12/h3-5,16H,2,6H2,1H3,(H,17,18)
• InChIKey: GFZGMULCZOKUER-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-bromo-3-(2-chloroacetamido)-1H-indole-2-carboxylate
• IUPAC Traditional name: ethyl 5-bromo-3-(2-chloroacetamido)-1H-indole-2-carboxylate
• Synonyms: Ethyl 5-bromo-3-[(chloroacetyl)amino]-1H-indole-2-carboxylate

Database IDs

• MDL Number: MFCD12027478
• PubChem SID: 160999372
• PubChem CID: 25219864

CALCULATED PROPERTIES

• Acid pKa: 10.495439
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.5460968
• LogD (pH = 7.4): 3.545789
• Log P: 3.5461006
• Molar Refractivity: 81.0349 cm^3
• Polarizability: 31.394056 Å^3
• Polar Surface Area: 71.19 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false