methyl 4-[2-(benzylcarbamoyl)-1-(4-methoxy-1H-indol-3-yl)ethyl]benzoate

• ChemBase ID: 228242
• Molecular Formular: C27H26N2O4
• Molecular Mass: 442.50634
• Monoisotopic Mass: 442.18925732
• SMILES: c1(c2c([nH]c1)cccc2OC)C(CC(=O)NCc1ccccc1)c1ccc(C(=O)OC)cc1
• Canonical SMILES: COC(=O)c1ccc(cc1)C(c1c[nH]c2c1c(OC)ccc2)CC(=O)NCc1ccccc1
• InChI: InChI=1S/C27H26N2O4/c1-32-24-10-6-9-23-26(24)22(17-28-23)21(19-11-13-20(14-12-19)27(31)33-2)15-25(30)29-16-18-7-4-3-5-8-18/h3-14,17,21,28H,15-16H2,1-2H3,(H,29,30)
• InChIKey: NCRPHUOJDGUYES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-[2-(benzylcarbamoyl)-1-(4-methoxy-1H-indol-3-yl)ethyl]benzoate
• IUPAC Traditional name: methyl 4-[2-(benzylcarbamoyl)-1-(4-methoxy-1H-indol-3-yl)ethyl]benzoate

Database IDs

• PubChem SID: 164284152
• PubChem CID: 71755356

CALCULATED PROPERTIES

• Acid pKa: 15.23262
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.56216
• LogD (pH = 7.4): 4.56216
• Log P: 4.56216
• Molar Refractivity: 127.5167 cm^3
• Polarizability: 50.24069 Å^3
• Polar Surface Area: 80.42 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds