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

• ChemBase ID: 224935
• Molecular Formular: C26H28N2O5
• Molecular Mass: 448.51092
• Monoisotopic Mass: 448.19982201
• SMILES: c12c(c(c(c(c1OC)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(OC)c2c(c1C)COC2=O
• InChI: InChI=1S/C26H28N2O5/c1-15(6-10-22(29)28-18-8-7-17-11-12-27-21(17)13-18)5-9-19-24(31-3)16(2)20-14-33-26(30)23(20)25(19)32-4/h5,7-8,11-13,27H,6,9-10,14H2,1-4H3,(H,28,29)/b15-5+
• InChIKey: BNBAIJWMPUHVQL-PJQLUOCWSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164280845
• PubChem CID: 52905488

CALCULATED PROPERTIES

• Acid pKa: 13.770841
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 4.5565553
• LogD (pH = 7.4): 4.5565553
• Log P: 4.5565553
• Molar Refractivity: 129.0795 cm^3
• Polarizability: 49.452347 Å^3
• Polar Surface Area: 89.65 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds