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

• ChemBase ID: 219257
• Molecular Formular: C20H17NO4
• Molecular Mass: 335.35328
• Monoisotopic Mass: 335.11575803
• SMILES: C\1(=C/c2c3c(n(c2)CC)ccc(c3)OC)/C(=O)c2c(O1)cc(cc2)O
• Canonical SMILES: COc1ccc2c(c1)c(/C=C\1/Oc3c(C1=O)ccc(c3)O)cn2CC
• InChI: InChI=1S/C20H17NO4/c1-3-21-11-12(16-10-14(24-2)5-7-17(16)21)8-19-20(23)15-6-4-13(22)9-18(15)25-19/h4-11,22H,3H2,1-2H3/b19-8+
• InChIKey: PQUZJYJVDVRAQO-UFWORHAWSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164275167
• PubChem CID: 16409171

CALCULATED PROPERTIES

• Acid pKa: 7.652106
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.4172566
• LogD (pH = 7.4): 3.228985
• Log P: 3.4202838
• Molar Refractivity: 96.2222 cm^3
• Polarizability: 37.197906 Å^3
• Polar Surface Area: 60.69 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds