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

• ChemBase ID: 219296
• Molecular Formular: C25H25NO4
• Molecular Mass: 403.4703
• Monoisotopic Mass: 403.17835829
• SMILES: C\1(=C\c2c3c(n(c2)C)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)cn2C
• InChI: InChI=1S/C25H25NO4/c1-15(2)10-11-29-22-9-7-19-24(27)23(30-25(19)16(22)3)12-17-14-26(4)21-8-6-18(28-5)13-20(17)21/h6-10,12-14H,11H2,1-5H3/b23-12+
• InChIKey: NFHHSNQYHXVOLG-FSJBWODESA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164275206
• PubChem CID: 16409207

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 5.0840373
• LogD (pH = 7.4): 5.0840373
• Log P: 5.0840373
• Molar Refractivity: 120.1153 cm^3
• Polarizability: 46.178066 Å^3
• Polar Surface Area: 49.69 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds