methyl 5-chloro-3-(2-chloroacetamido)-1H-indole-2-carboxylate

• ChemBase ID: 36066
• Molecular Formular: C12H10Cl2N2O3
• Molecular Mass: 301.1254
• Monoisotopic Mass: 300.00684755
• SMILES: c1(ccc2[nH]c(c(c2c1)NC(=O)CCl)C(=O)OC)Cl
• Canonical SMILES: ClCC(=O)Nc1c([nH]c2c1cc(Cl)cc2)C(=O)OC
• InChI: InChI=1S/C12H10Cl2N2O3/c1-19-12(18)11-10(16-9(17)5-13)7-4-6(14)2-3-8(7)15-11/h2-4,15H,5H2,1H3,(H,16,17)
• InChIKey: UIJPQDJNBYSPGM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-chloro-3-(2-chloroacetamido)-1H-indole-2-carboxylate
• IUPAC Traditional name: methyl 5-chloro-3-(2-chloroacetamido)-1H-indole-2-carboxylate
• Synonyms: Methyl 5-chloro-3-[(chloroacetyl)amino]-1H-indole-2-carboxylate

Database IDs

• MDL Number: MFCD12027479
• PubChem SID: 160999373
• PubChem CID: 25219865

CALCULATED PROPERTIES

• Acid pKa: 10.482061
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.0245807
• LogD (pH = 7.4): 3.0242636
• Log P: 3.0245848
• Molar Refractivity: 73.4683 cm^3
• Polarizability: 28.609804 Å^3
• Polar Surface Area: 71.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false