1-[(3,4-dichlorophenyl)methyl]-2,3-dihydro-1H-indole-2,3-dione

• ChemBase ID: 179891
• Molecular Formular: C15H9Cl2NO2
• Molecular Mass: 306.14346
• Monoisotopic Mass: 305.00103389
• SMILES: N1(C(=O)C(=O)c2c1cccc2)Cc1cc(c(cc1)Cl)Cl
• Canonical SMILES: O=C1C(=O)c2c(N1Cc1ccc(c(c1)Cl)Cl)cccc2
• InChI: InChI=1S/C15H9Cl2NO2/c16-11-6-5-9(7-12(11)17)8-18-13-4-2-1-3-10(13)14(19)15(18)20/h1-7H,8H2
• InChIKey: KGRJPLRFGLMQMV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3,4-dichlorophenyl)methyl]-2,3-dihydro-1H-indole-2,3-dione
• IUPAC Traditional name: 1-[(3,4-dichlorophenyl)methyl]-2,3-dihydro-1H-indole-2,3-dione; 1-[(3,4-dichlorophenyl)methyl]indole-2,3-dione
• Synonyms: Apoptosis Activator II; Apoptosis Activator 2

Database IDs

• CAS Number: 79183-19-0
• PubChem SID: 164235801
• PubChem CID: 1901244

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.748172
• LogD (pH = 7.4): 3.748172
• Log P: 3.748172
• Molar Refractivity: 77.8131 cm^3
• Polarizability: 29.761219 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Pharmacology Properties

• Target: Caspase
• Mechanism of Action: Apoptosis activator

Product Information

• Salt Data: Free Base
• Application(s): Anticancer agent

REFERENCES

• Nguyen and Wells (2003) Direct activation of the apoptosis machinery as a mechanism to target cancer cells. Proc.Natl.Acad.Sci.USA 100 7533.