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

• ChemBase ID: 219644
• Molecular Formular: C25H25NO4
• Molecular Mass: 403.4703
• Monoisotopic Mass: 403.17835829
• SMILES: C\1(=C\c2c3c(n(c2)CC)ccc(c3)OC)/Oc2c(C1=O)ccc(c2C)OCC(=C)C
• Canonical SMILES: COc1ccc2c(c1)c(/C=C\1/Oc3c(C1=O)ccc(c3C)OCC(=C)C)cn2CC
• InChI: InChI=1S/C25H25NO4/c1-6-26-13-17(20-12-18(28-5)7-9-21(20)26)11-23-24(27)19-8-10-22(29-14-15(2)3)16(4)25(19)30-23/h7-13H,2,6,14H2,1,3-5H3/b23-11+
• InChIKey: SREFBILUHULBKQ-FOKLQQMPSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164275554
• PubChem CID: 16409536

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 5.05421
• LogD (pH = 7.4): 5.05421
• Log P: 5.05421
• Molar Refractivity: 119.1904 cm^3
• Polarizability: 46.1779 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