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

• ChemBase ID: 36063
• Molecular Formular: C12H11ClN2O3
• Molecular Mass: 266.68034
• Monoisotopic Mass: 266.0458199
• SMILES: c1ccc2[nH]c(c(c2c1)NC(=O)CCl)C(=O)OC
• Canonical SMILES: ClCC(=O)Nc1c([nH]c2c1cccc2)C(=O)OC
• InChI: InChI=1S/C12H11ClN2O3/c1-18-12(17)11-10(15-9(16)6-13)7-4-2-3-5-8(7)14-11/h2-5,14H,6H2,1H3,(H,15,16)
• InChIKey: DSQNBOXIFTWCPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03848210
• PubChem SID: 160999370
• PubChem CID: 933774

CALCULATED PROPERTIES

• Acid pKa: 10.568221
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.4205368
• LogD (pH = 7.4): 2.4202757
• Log P: 2.42054
• Molar Refractivity: 68.6635 cm^3
• Polarizability: 26.6902 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