ethyl 3-(2-chloroacetamido)-5,6-dimethoxy-1H-indole-2-carboxylate

• ChemBase ID: 120636
• Molecular Formular: C15H17ClN2O5
• Molecular Mass: 340.75888
• Monoisotopic Mass: 340.08259933
• SMILES: c1(c(c2c([nH]1)cc(c(c2)OC)OC)NC(=O)CCl)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1[nH]c2c(c1NC(=O)CCl)cc(c(c2)OC)OC
• InChI: InChI=1S/C15H17ClN2O5/c1-4-23-15(20)14-13(18-12(19)7-16)8-5-10(21-2)11(22-3)6-9(8)17-14/h5-6,17H,4,7H2,1-3H3,(H,18,19)
• InChIKey: UTBNQAQCCUGDRO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-(2-chloroacetamido)-5,6-dimethoxy-1H-indole-2-carboxylate
• IUPAC Traditional name: ethyl 3-(2-chloroacetamido)-5,6-dimethoxy-1H-indole-2-carboxylate
• Synonyms: ethyl 3-(2-chloroacetamido)-5,6-dimethoxy-1H-indole-2-carboxylate

Database IDs

• PubChem SID: 162214989
• PubChem CID: 936804

CALCULATED PROPERTIES

• Acid pKa: 10.810308
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.4620035
• LogD (pH = 7.4): 2.4618535
• Log P: 2.4620056
• Molar Refractivity: 86.3385 cm^3
• Polarizability: 33.608585 Å^3
• Polar Surface Area: 89.65 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true