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

• ChemBase ID: 224725
• Molecular Formular: C16H12ClNO4
• Molecular Mass: 317.72378
• Monoisotopic Mass: 317.04548555
• SMILES: C\1(=C/c2cc(c(c(c2)OC)O)O)/C(=O)Nc2c1ccc(c2)Cl
• Canonical SMILES: COc1cc(/C=C/2\C(=O)Nc3c2ccc(c3)Cl)cc(c1O)O
• InChI: InChI=1S/C16H12ClNO4/c1-22-14-6-8(5-13(19)15(14)20)4-11-10-3-2-9(17)7-12(10)18-16(11)21/h2-7,19-20H,1H3,(H,18,21)/b11-4-
• InChIKey: PESGHZBRPODIGP-WCIBSUBMSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164280635
• PubChem CID: 52905245

CALCULATED PROPERTIES

• Acid pKa: 9.40108
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 3.1044188
• LogD (pH = 7.4): 3.1001954
• Log P: 3.1044729
• Molar Refractivity: 84.9611 cm^3
• Polarizability: 31.447216 Å^3
• Polar Surface Area: 78.79 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Isomers
• Classification: Derivatives & analogs of Natural Compounds