1-(2,6-dichloro-4-hydroxyphenyl)-2,3-dihydro-1H-indol-2-one

• ChemBase ID: 167071
• Molecular Formular: C14H9Cl2NO2
• Molecular Mass: 294.13276
• Monoisotopic Mass: 293.00103389
• SMILES: c1cccc2c1CC(=O)N2c1c(cc(cc1Cl)O)Cl
• Canonical SMILES: Oc1cc(Cl)c(c(c1)Cl)N1C(=O)Cc2c1cccc2
• InChI: InChI=1S/C14H9Cl2NO2/c15-10-6-9(18)7-11(16)14(10)17-12-4-2-1-3-8(12)5-13(17)19/h1-4,6-7,18H,5H2
• InChIKey: QZGDFRBQDMINQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,6-dichloro-4-hydroxyphenyl)-2,3-dihydro-1H-indol-2-one
• IUPAC Traditional name: 1-(2,6-dichloro-4-hydroxyphenyl)-3H-indol-2-one
• Synonyms: 1-(2,6-Dichloro-4-hydroxyphenyl)-1,3-dihydro-2H-indol-2-one; 1-(2,6-Dichloro-4-hydroxphenyl)-1,3-dihydroindol-2-one

Database IDs

• CAS Number: 73328-71-9
• PubChem SID: 162261204
• PubChem CID: 15678667

CALCULATED PROPERTIES

• Acid pKa: 8.032126
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.4973338
• LogD (pH = 7.4): 3.4082131
• Log P: 3.4985988
• Molar Refractivity: 74.0689 cm^3
• Polarizability: 28.474218 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO
• Apperance: Pale Violet Solid