methyl 3-(2-chloroacetamido)-6-methoxy-1H-indole-2-carboxylate

• ChemBase ID: 36062
• Molecular Formular: C13H13ClN2O4
• Molecular Mass: 296.70632
• Monoisotopic Mass: 296.05638459
• SMILES: c1c(cc2[nH]c(c(c2c1)NC(=O)CCl)C(=O)OC)OC
• Canonical SMILES: COC(=O)c1[nH]c2c(c1NC(=O)CCl)ccc(c2)OC
• InChI: InChI=1S/C13H13ClN2O4/c1-19-7-3-4-8-9(5-7)15-12(13(18)20-2)11(8)16-10(17)6-14/h3-5,15H,6H2,1-2H3,(H,16,17)
• InChIKey: YTFWOQWIPJQZJO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(2-chloroacetamido)-6-methoxy-1H-indole-2-carboxylate
• IUPAC Traditional name: methyl 3-(2-chloroacetamido)-6-methoxy-1H-indole-2-carboxylate
• Synonyms: methyl 3-(2-chloroacetamido)-6-methoxy-1H-indole-2-carboxylate; Methyl 3-[(chloroacetyl)amino]-6-methoxy-1H-indole-2-carboxylate

Database IDs

• MDL Number: MFCD03848214
• PubChem SID: 160999369
• PubChem CID: 936271

CALCULATED PROPERTIES

• Acid pKa: 10.526839
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.262865
• LogD (pH = 7.4): 2.2625787
• Log P: 2.262869
• Molar Refractivity: 75.1267 cm^3
• Polarizability: 29.231623 Å^3
• Polar Surface Area: 80.42 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false