(2Z)-6-hydroxy-2-(1H-indol-3-ylmethylidene)-2,3-dihydro-1-benzofuran-3-one

• ChemBase ID: 206974
• Molecular Formular: C17H11NO3
• Molecular Mass: 277.27414
• Monoisotopic Mass: 277.07389322
• SMILES: C\1(=C\c2c[nH]c3c2cccc3)/C(=O)c2c(O1)cc(cc2)O
• Canonical SMILES: Oc1ccc2c(c1)O/C(=C\c1c[nH]c3c1cccc3)/C2=O
• InChI: InChI=1S/C17H11NO3/c19-11-5-6-13-15(8-11)21-16(17(13)20)7-10-9-18-14-4-2-1-3-12(10)14/h1-9,18-19H/b16-7-
• InChIKey: DJDXGMDUEUZCMA-APSNUPSMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2Z)-6-hydroxy-2-(1H-indol-3-ylmethylidene)-2,3-dihydro-1-benzofuran-3-one
• IUPAC Traditional name: (2Z)-6-hydroxy-2-(1H-indol-3-ylmethylidene)-1-benzofuran-3-one

Database IDs

• PubChem SID: 164262884
• PubChem CID: 1777704

CALCULATED PROPERTIES

• Acid pKa: 7.652106
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.9944437
• LogD (pH = 7.4): 2.8061721
• Log P: 2.997471
• Molar Refractivity: 80.1137 cm^3
• Polarizability: 31.088524 Å^3
• Polar Surface Area: 62.32 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds