methyl 4-{2-[(furan-2-ylmethyl)carbamoyl]-1-(4-methoxy-1H-indol-3-yl)ethyl}benzoate

• ChemBase ID: 227873
• Molecular Formular: C25H24N2O5
• Molecular Mass: 432.46846
• Monoisotopic Mass: 432.16852188
• SMILES: c1(c2c([nH]c1)cccc2OC)C(CC(=O)NCc1occc1)c1ccc(C(=O)OC)cc1
• Canonical SMILES: COC(=O)c1ccc(cc1)C(c1c[nH]c2c1c(OC)ccc2)CC(=O)NCc1ccco1
• InChI: InChI=1S/C25H24N2O5/c1-30-22-7-3-6-21-24(22)20(15-26-21)19(13-23(28)27-14-18-5-4-12-32-18)16-8-10-17(11-9-16)25(29)31-2/h3-12,15,19,26H,13-14H2,1-2H3,(H,27,28)
• InChIKey: HLAVITBIGNBXIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-{2-[(furan-2-ylmethyl)carbamoyl]-1-(4-methoxy-1H-indol-3-yl)ethyl}benzoate
• IUPAC Traditional name: methyl 4-{2-[(furan-2-ylmethyl)carbamoyl]-1-(4-methoxy-1H-indol-3-yl)ethyl}benzoate

Database IDs

• PubChem SID: 164283783
• PubChem CID: 71754991

CALCULATED PROPERTIES

• Acid pKa: 13.55392
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.6224067
• LogD (pH = 7.4): 3.6224065
• Log P: 3.6224067
• Molar Refractivity: 119.9076 cm^3
• Polarizability: 47.0864 Å^3
• Polar Surface Area: 93.56 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds