5-chloro-1-(2-methylpropyl)-2,3-dihydro-1H-indole-2,3-dione

• ChemBase ID: 123984
• Molecular Formular: C12H12ClNO2
• Molecular Mass: 237.68218
• Monoisotopic Mass: 237.05565631
• SMILES: N1(C(=O)C(=O)c2c1ccc(c2)Cl)CC(C)C
• Canonical SMILES: CC(CN1C(=O)C(=O)c2c1ccc(c2)Cl)C
• InChI: InChI=1S/C12H12ClNO2/c1-7(2)6-14-10-4-3-8(13)5-9(10)11(15)12(14)16/h3-5,7H,6H2,1-2H3
• InChIKey: IFFKSJMZCKKYDH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-1-(2-methylpropyl)-2,3-dihydro-1H-indole-2,3-dione
• IUPAC Traditional name: 5-chloro-1-(2-methylpropyl)indole-2,3-dione
• Synonyms: 5-chloro-1-isobutylindoline-2,3-dione

Database IDs

• PubChem SID: 162218337
• PubChem CID: 4736865

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.6639576
• LogD (pH = 7.4): 2.6639576
• Log P: 2.6639576
• Molar Refractivity: 62.1399 cm^3
• Polarizability: 23.784912 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true