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

• ChemBase ID: 36067
• Molecular Formular: C14H15ClN2O4
• Molecular Mass: 310.7329
• Monoisotopic Mass: 310.07203465
• SMILES: c1(ccc2[nH]c(c(c2c1)NC(=O)CCl)C(=O)OCC)OC
• Canonical SMILES: CCOC(=O)c1[nH]c2c(c1NC(=O)CCl)cc(cc2)OC
• InChI: InChI=1S/C14H15ClN2O4/c1-3-21-14(19)13-12(17-11(18)7-15)9-6-8(20-2)4-5-10(9)16-13/h4-6,16H,3,7H2,1-2H3,(H,17,18)
• InChIKey: ILEXPWNOAWOOOE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12027480
• PubChem SID: 160999374
• PubChem CID: 25219866

CALCULATED PROPERTIES

• Acid pKa: 10.810209
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.619675
• LogD (pH = 7.4): 2.6195247
• Log P: 2.6196768
• Molar Refractivity: 79.8753 cm^3
• Polarizability: 31.063704 Å^3
• Polar Surface Area: 80.42 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false