(3Z)-6-chloro-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2,3-dihydro-1H-indol-2-one

• ChemBase ID: 224494
• Molecular Formular: C17H14ClNO4
• Molecular Mass: 331.75036
• Monoisotopic Mass: 331.06113561
• SMILES: C\1(=C/c2cc(c(c(c2)OC)O)OC)/C(=O)Nc2c1ccc(c2)Cl
• Canonical SMILES: COc1cc(/C=C/2\C(=O)Nc3c2ccc(c3)Cl)cc(c1O)OC
• InChI: InChI=1S/C17H14ClNO4/c1-22-14-6-9(7-15(23-2)16(14)20)5-12-11-4-3-10(18)8-13(11)19-17(12)21/h3-8,20H,1-2H3,(H,19,21)/b12-5-
• InChIKey: RGYBENVPPAQTCY-XGICHPGQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3Z)-6-chloro-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2,3-dihydro-1H-indol-2-one
• IUPAC Traditional name: (3Z)-6-chloro-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-1H-indol-2-one

Database IDs

• PubChem SID: 164280404
• PubChem CID: 2449876

CALCULATED PROPERTIES

• Acid pKa: 9.242965
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.250289
• LogD (pH = 7.4): 3.2442248
• Log P: 3.250367
• Molar Refractivity: 89.4434 cm^3
• Polarizability: 33.350025 Å^3
• Polar Surface Area: 67.79 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds