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

• ChemBase ID: 224772
• Molecular Formular: C25H26N2O5
• Molecular Mass: 434.48434
• Monoisotopic Mass: 434.18417194
• SMILES: c12c(c(c(c(c1O)C/C=C(/CCC(=O)Nc1cc3[nH]ccc3cc1)\C)OC)C)COC2=O
• Canonical SMILES: COc1c(C/C=C(/CCC(=O)Nc2ccc3c(c2)[nH]cc3)\C)c(O)c2c(c1C)COC2=O
• InChI: InChI=1S/C25H26N2O5/c1-14(5-9-21(28)27-17-7-6-16-10-11-26-20(16)12-17)4-8-18-23(29)22-19(13-32-25(22)30)15(2)24(18)31-3/h4,6-7,10-12,26,29H,5,8-9,13H2,1-3H3,(H,27,28)/b14-4+
• InChIKey: PXZRTVWTFKOITA-LNKIKWGQSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164280682
• PubChem CID: 52905299

CALCULATED PROPERTIES

• Acid pKa: 9.758733
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 5.0606375
• LogD (pH = 7.4): 5.0587797
• Log P: 5.0606613
• Molar Refractivity: 124.5972 cm^3
• Polarizability: 47.53838 Å^3
• Polar Surface Area: 100.65 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds