3-(3,4-dimethoxyphenyl)-3-(4-methoxy-1H-indol-3-yl)-N-[(5-methylfuran-2-yl)methyl]propanamide

• ChemBase ID: 227536
• Molecular Formular: C26H28N2O5
• Molecular Mass: 448.51092
• Monoisotopic Mass: 448.19982201
• SMILES: c1(c2c([nH]c1)cccc2OC)C(c1cc(c(cc1)OC)OC)CC(=O)NCc1oc(cc1)C
• Canonical SMILES: COc1cc(ccc1OC)C(c1c[nH]c2c1c(OC)ccc2)CC(=O)NCc1ccc(o1)C
• InChI: InChI=1S/C26H28N2O5/c1-16-8-10-18(33-16)14-28-25(29)13-19(17-9-11-22(30-2)24(12-17)32-4)20-15-27-21-6-5-7-23(31-3)26(20)21/h5-12,15,19,27H,13-14H2,1-4H3,(H,28,29)
• InChIKey: ALEGXWGNSXWWEI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3,4-dimethoxyphenyl)-3-(4-methoxy-1H-indol-3-yl)-N-[(5-methylfuran-2-yl)methyl]propanamide
• IUPAC Traditional name: 3-(3,4-dimethoxyphenyl)-3-(4-methoxy-1H-indol-3-yl)-N-[(5-methylfuran-2-yl)methyl]propanamide

Database IDs

• PubChem SID: 164283446
• PubChem CID: 71754665

CALCULATED PROPERTIES

• Acid pKa: 13.778183
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.5031486
• LogD (pH = 7.4): 3.5031483
• Log P: 3.5031486
• Molar Refractivity: 125.9584 cm^3
• Polarizability: 49.47044 Å^3
• Polar Surface Area: 85.72 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds