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

• ChemBase ID: 219393
• Molecular Formular: C20H17NO4
• Molecular Mass: 335.35328
• Monoisotopic Mass: 335.11575803
• SMILES: C\1(=C/c2c3c(n(c2)C)ccc(c3)OC)/C(=O)c2c(O1)cc(cc2)OC
• Canonical SMILES: COc1ccc2c(c1)O/C(=C/c1cn(c3c1cc(OC)cc3)C)/C2=O
• InChI: InChI=1S/C20H17NO4/c1-21-11-12(16-9-13(23-2)5-7-17(16)21)8-19-20(22)15-6-4-14(24-3)10-18(15)25-19/h4-11H,1-3H3/b19-8+
• InChIKey: CWBWJDPPQSTZIT-UFWORHAWSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164275303
• PubChem CID: 16409295

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.20937
• LogD (pH = 7.4): 3.20937
• Log P: 3.20937
• Molar Refractivity: 95.9559 cm^3
• Polarizability: 37.27079 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