3-(2H-1,3-benzodioxol-5-yl)-N-(furan-2-ylmethyl)-3-(4-methoxy-1H-indol-3-yl)propanamide

• ChemBase ID: 228058
• Molecular Formular: C24H22N2O5
• Molecular Mass: 418.44188
• Monoisotopic Mass: 418.15287181
• SMILES: c1(c2c([nH]c1)cccc2OC)C(c1cc2c(OCO2)cc1)CC(=O)NCc1occc1
• Canonical SMILES: COc1cccc2c1c(c[nH]2)C(c1ccc2c(c1)OCO2)CC(=O)NCc1ccco1
• InChI: InChI=1S/C24H22N2O5/c1-28-21-6-2-5-19-24(21)18(13-25-19)17(11-23(27)26-12-16-4-3-9-29-16)15-7-8-20-22(10-15)31-14-30-20/h2-10,13,17,25H,11-12,14H2,1H3,(H,26,27)
• InChIKey: BVKVFICCNGVMFY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2H-1,3-benzodioxol-5-yl)-N-(furan-2-ylmethyl)-3-(4-methoxy-1H-indol-3-yl)propanamide
• IUPAC Traditional name: 3-(2H-1,3-benzodioxol-5-yl)-N-(furan-2-ylmethyl)-3-(4-methoxy-1H-indol-3-yl)propanamide

Database IDs

• PubChem SID: 164283968
• PubChem CID: 71755176

CALCULATED PROPERTIES

• Acid pKa: 13.569372
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.2421632
• LogD (pH = 7.4): 3.242163
• Log P: 3.2421632
• Molar Refractivity: 113.6492 cm^3
• Polarizability: 45.131603 Å^3
• Polar Surface Area: 85.72 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds