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

• ChemBase ID: 219106
• Molecular Formular: C21H19NO4
• Molecular Mass: 349.37986
• Monoisotopic Mass: 349.13140809
• SMILES: C\1(=C\c2c3c(n(c2)CC)ccc(c3)OC)/Oc2c(C1=O)ccc(c2C)O
• Canonical SMILES: COc1ccc2c(c1)c(/C=C\1/Oc3c(C1=O)ccc(c3C)O)cn2CC
• InChI: InChI=1S/C21H19NO4/c1-4-22-11-13(16-10-14(25-3)5-7-17(16)22)9-19-20(24)15-6-8-18(23)12(2)21(15)26-19/h5-11,23H,4H2,1-3H3/b19-9+
• InChIKey: UDDOICKRMDJBMR-DJKKODMXSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164275016
• PubChem CID: 16409024

CALCULATED PROPERTIES

• Acid pKa: 8.094694
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.9326096
• LogD (pH = 7.4): 3.8543873
• Log P: 3.933705
• Molar Refractivity: 101.2634 cm^3
• Polarizability: 38.9656 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