(4E)-N-(1-benzyl-1H-indol-4-yl)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1,3-dihydro-2-benzofuran-5-yl)-4-methylhex-4-enamide

• ChemBase ID: 224502
• Molecular Formular: C32H32N2O5
• Molecular Mass: 524.60688
• Monoisotopic Mass: 524.23112213
• SMILES: c12c(c(c(c(c1O)C/C=C(/CCC(=O)Nc1c3c(n(cc3)Cc3ccccc3)ccc1)\C)OC)C)COC2=O
• Canonical SMILES: COc1c(C/C=C(/CCC(=O)Nc2cccc3c2ccn3Cc2ccccc2)\C)c(O)c2c(c1C)COC2=O
• InChI: InChI=1S/C32H32N2O5/c1-20(12-14-24-30(36)29-25(19-39-32(29)37)21(2)31(24)38-3)13-15-28(35)33-26-10-7-11-27-23(26)16-17-34(27)18-22-8-5-4-6-9-22/h4-12,16-17,36H,13-15,18-19H2,1-3H3,(H,33,35)/b20-12+
• InChIKey: SGFJKWZMXFIIJG-UDWIEESQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4E)-N-(1-benzyl-1H-indol-4-yl)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1,3-dihydro-2-benzofuran-5-yl)-4-methylhex-4-enamide
• IUPAC Traditional name: (4E)-N-(1-benzylindol-4-yl)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enamide

Database IDs

• PubChem SID: 164280412
• PubChem CID: 52905009

CALCULATED PROPERTIES

• Acid pKa: 9.758633
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 7.0087867
• LogD (pH = 7.4): 7.0069284
• Log P: 7.0088105
• Molar Refractivity: 154.1065 cm^3
• Polarizability: 58.905827 Å^3
• Polar Surface Area: 89.79 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds