N-benzyl-3-(4-methoxy-1H-indol-3-yl)-3-(8-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)propanamide

• ChemBase ID: 227854
• Molecular Formular: C28H28N2O5
• Molecular Mass: 472.53232
• Monoisotopic Mass: 472.19982201
• SMILES: c1(c2c([nH]c1)cccc2OC)C(c1cc2c(c(c1)OC)OCCO2)CC(=O)NCc1ccccc1
• Canonical SMILES: COc1cc(cc2c1OCCO2)C(c1c[nH]c2c1c(OC)ccc2)CC(=O)NCc1ccccc1
• InChI: InChI=1S/C28H28N2O5/c1-32-23-10-6-9-22-27(23)21(17-29-22)20(15-26(31)30-16-18-7-4-3-5-8-18)19-13-24(33-2)28-25(14-19)34-11-12-35-28/h3-10,13-14,17,20,29H,11-12,15-16H2,1-2H3,(H,30,31)
• InChIKey: XAVIRJZUTRKJLX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzyl-3-(4-methoxy-1H-indol-3-yl)-3-(8-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)propanamide
• IUPAC Traditional name: N-benzyl-3-(4-methoxy-1H-indol-3-yl)-3-(8-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)propanamide

Database IDs

• PubChem SID: 164283764
• PubChem CID: 71754972

CALCULATED PROPERTIES

• Acid pKa: 15.2116165
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.9141443
• LogD (pH = 7.4): 3.9141443
• Log P: 3.9141443
• Molar Refractivity: 132.912 cm^3
• Polarizability: 52.635616 Å^3
• Polar Surface Area: 81.81 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds