3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(4-methoxy-1H-indol-3-yl)-N-[(4-methoxyphenyl)methyl]propanamide

• ChemBase ID: 227930
• Molecular Formular: C28H28N2O5
• Molecular Mass: 472.53232
• Monoisotopic Mass: 472.19982201
• SMILES: c1(c2c([nH]c1)cccc2OC)C(c1cc2c(OCCO2)cc1)CC(=O)NCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CNC(=O)CC(c1c[nH]c2c1c(OC)ccc2)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C28H28N2O5/c1-32-20-9-6-18(7-10-20)16-30-27(31)15-21(19-8-11-24-26(14-19)35-13-12-34-24)22-17-29-23-4-3-5-25(33-2)28(22)23/h3-11,14,17,21,29H,12-13,15-16H2,1-2H3,(H,30,31)
• InChIKey: NICWGYLXMVHSLC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(4-methoxy-1H-indol-3-yl)-N-[(4-methoxyphenyl)methyl]propanamide
• IUPAC Traditional name: 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(4-methoxy-1H-indol-3-yl)-N-[(4-methoxyphenyl)methyl]propanamide

Database IDs

• PubChem SID: 164283840
• PubChem CID: 71755050

CALCULATED PROPERTIES

• Acid pKa: 15.200133
• 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: 52.63321 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