(3Z)-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2,3-dihydro-1H-indol-2-one

• ChemBase ID: 223649
• Molecular Formular: C17H15NO4
• Molecular Mass: 297.3053
• Monoisotopic Mass: 297.10010797
• SMILES: C\1(=C/c2cc(c(c(c2)OC)O)OC)/C(=O)Nc2c1cccc2
• Canonical SMILES: COc1cc(/C=C/2\C(=O)Nc3c2cccc3)cc(c1O)OC
• InChI: InChI=1S/C17H15NO4/c1-21-14-8-10(9-15(22-2)16(14)19)7-12-11-5-3-4-6-13(11)18-17(12)20/h3-9,19H,1-2H3,(H,18,20)/b12-7-
• InChIKey: YSERLISPSDGHNH-GHXNOFRVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3Z)-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2,3-dihydro-1H-indol-2-one
• IUPAC Traditional name: (3Z)-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-1H-indol-2-one

Database IDs

• PubChem SID: 164279559
• PubChem CID: 2437106

CALCULATED PROPERTIES

• Acid pKa: 9.24525
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.6462448
• LogD (pH = 7.4): 2.640211
• Log P: 2.6463223
• Molar Refractivity: 84.6386 cm^3
• Polarizability: 31.454718 Å^3
• Polar Surface Area: 67.79 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Isomers (3:2)
• Classification: Derivatives & analogs of Natural Compounds