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

• ChemBase ID: 124495
• Molecular Formular: C13H14ClNO2
• Molecular Mass: 251.70876
• Monoisotopic Mass: 251.07130637
• SMILES: N1(C(=O)C(=O)c2c1ccc(c2)Cl)CCC(C)C
• Canonical SMILES: CC(CCN1c2ccc(cc2C(=O)C1=O)Cl)C
• InChI: InChI=1S/C13H14ClNO2/c1-8(2)5-6-15-11-4-3-9(14)7-10(11)12(16)13(15)17/h3-4,7-8H,5-6H2,1-2H3
• InChIKey: PBHWIQFYLGKKGR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162218848
• PubChem CID: 4736864

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.0305724
• LogD (pH = 7.4): 3.0305724
• Log P: 3.0305724
• Molar Refractivity: 66.8179 cm^3
• Polarizability: 25.618362 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true