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

• ChemBase ID: 219554
• Molecular Formular: C21H19NO4
• Molecular Mass: 349.37986
• Monoisotopic Mass: 349.13140809
• SMILES: C\1(=C/c2c3c(n(c2)CC)ccc(c3)OC)/C(=O)c2c(O1)cc(cc2)OC
• Canonical SMILES: COc1ccc2c(c1)O/C(=C/c1cn(c3c1cc(OC)cc3)CC)/C2=O
• InChI: InChI=1S/C21H19NO4/c1-4-22-12-13(17-10-14(24-2)6-8-18(17)22)9-20-21(23)16-7-5-15(25-3)11-19(16)26-20/h5-12H,4H2,1-3H3/b20-9+
• InChIKey: DQIPDRNISGKCON-AWQFTUOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164275464
• PubChem CID: 16409454

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.5661778
• LogD (pH = 7.4): 3.5661778
• Log P: 3.5661778
• Molar Refractivity: 100.7045 cm^3
• Polarizability: 39.114517 Å^3
• Polar Surface Area: 49.69 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds