(2E)-2-[(1-ethyl-5-methoxy-1H-indol-3-yl)methylidene]-7-methyl-6-[(3-methylbut-2-en-1-yl)oxy]-2,3-dihydro-1-benzofuran-3-one

• ChemBase ID: 219346
• Molecular Formular: C26H27NO4
• Molecular Mass: 417.49688
• Monoisotopic Mass: 417.19400835
• SMILES: C\1(=C\c2c3c(n(c2)CC)ccc(c3)OC)/Oc2c(C1=O)ccc(c2C)OCC=C(C)C
• Canonical SMILES: COc1ccc2c(c1)c(/C=C\1/Oc3c(C1=O)ccc(c3C)OCC=C(C)C)cn2CC
• InChI: InChI=1S/C26H27NO4/c1-6-27-15-18(21-14-19(29-5)7-9-22(21)27)13-24-25(28)20-8-10-23(17(4)26(20)31-24)30-12-11-16(2)3/h7-11,13-15H,6,12H2,1-5H3/b24-13+
• InChIKey: WYTMOXFNGAVDGR-ZMOGYAJESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-2-[(1-ethyl-5-methoxy-1H-indol-3-yl)methylidene]-7-methyl-6-[(3-methylbut-2-en-1-yl)oxy]-2,3-dihydro-1-benzofuran-3-one
• IUPAC Traditional name: (2E)-2-[(1-ethyl-5-methoxyindol-3-yl)methylidene]-7-methyl-6-[(3-methylbut-2-en-1-yl)oxy]-1-benzofuran-3-one

Database IDs

• PubChem SID: 164275256
• PubChem CID: 16409253

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 5.4408455
• LogD (pH = 7.4): 5.4408455
• Log P: 5.4408455
• Molar Refractivity: 124.8639 cm^3
• Polarizability: 48.022984 Å^3
• Polar Surface Area: 49.69 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds