5-bromo-4-chloro-3-oxo-2,3-dihydro-1H-indol-1-yl acetate

• ChemBase ID: 159158
• Molecular Formular: C10H7BrClNO3
• Molecular Mass: 304.52448
• Monoisotopic Mass: 302.92978277
• SMILES: c1(ccc2c(c1Cl)C(=O)CN2OC(=O)C)Br
• Canonical SMILES: CC(=O)ON1CC(=O)c2c1ccc(c2Cl)Br
• InChI: InChI=1S/C10H7BrClNO3/c1-5(14)16-13-4-8(15)9-7(13)3-2-6(11)10(9)12/h2-3H,4H2,1H3
• InChIKey: ONJZVDBBKPYWFM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-4-chloro-3-oxo-2,3-dihydro-1H-indol-1-yl acetate
• IUPAC Traditional name: 5-bromo-4-chloro-3-oxo-2H-indol-1-yl acetate
• Synonyms: 1-Acetyl-5-bromo-4-chloro-1,2-dihydro-3H-indol-3-one; 1-Acetyl-5-bromo-4-chloro-pseudoindoxyl

Database IDs

• CAS Number: 116270-39-4
• PubChem SID: 162253293
• PubChem CID: 71312831

CALCULATED PROPERTIES

• Acid pKa: 5.9223394
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.3406942
• LogD (pH = 7.4): 1.0053437
• Log P: 2.4797654
• Molar Refractivity: 72.2733 cm^3
• Polarizability: 23.910772 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Dimethylformamide; Ethyl Acetate
• Apperance: Off-White Solid