3-(4-methoxy-1H-indol-3-yl)-3-(8-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(5-methylfuran-2-yl)methyl]propanamide

• ChemBase ID: 228087
• Molecular Formular: C27H28N2O6
• Molecular Mass: 476.52102
• Monoisotopic Mass: 476.19473663
• SMILES: c1(c2c([nH]c1)cccc2OC)C(c1cc2c(c(c1)OC)OCCO2)CC(=O)NCc1oc(cc1)C
• Canonical SMILES: COc1cc(cc2c1OCCO2)C(c1c[nH]c2c1c(OC)ccc2)CC(=O)NCc1ccc(o1)C
• InChI: InChI=1S/C27H28N2O6/c1-16-7-8-18(35-16)14-29-25(30)13-19(20-15-28-21-5-4-6-22(31-2)26(20)21)17-11-23(32-3)27-24(12-17)33-9-10-34-27/h4-8,11-12,15,19,28H,9-10,13-14H2,1-3H3,(H,29,30)
• InChIKey: DYSNGVTURTVSPO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-methoxy-1H-indol-3-yl)-3-(8-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(5-methylfuran-2-yl)methyl]propanamide
• IUPAC Traditional name: 3-(4-methoxy-1H-indol-3-yl)-3-(8-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(5-methylfuran-2-yl)methyl]propanamide

Database IDs

• PubChem SID: 164283997
• PubChem CID: 71755204

CALCULATED PROPERTIES

• Acid pKa: 13.625438
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.1739523
• LogD (pH = 7.4): 3.173952
• Log P: 3.1739523
• Molar Refractivity: 130.4526 cm^3
• Polarizability: 51.26353 Å^3
• Polar Surface Area: 94.95 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds