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

• ChemBase ID: 219742
• Molecular Formular: C21H19NO4
• Molecular Mass: 349.37986
• Monoisotopic Mass: 349.13140809
• SMILES: C\1(=C\c2c3c(n(c2)C)ccc(c3)OC)/Oc2c(C1=O)ccc(c2C)OC
• Canonical SMILES: COc1ccc2c(c1)c(/C=C\1/Oc3c(C1=O)ccc(c3C)OC)cn2C
• InChI: InChI=1S/C21H19NO4/c1-12-18(25-4)8-6-15-20(23)19(26-21(12)15)9-13-11-22(2)17-7-5-14(24-3)10-16(13)17/h5-11H,1-4H3/b19-9+
• InChIKey: XMOAVMHYZTTWSP-DJKKODMXSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164275652
• PubChem CID: 16409634

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.7227912
• LogD (pH = 7.4): 3.7227912
• Log P: 3.7227912
• Molar Refractivity: 100.9971 cm^3
• Polarizability: 39.038593 Å^3
• Polar Surface Area: 49.69 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds