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

• ChemBase ID: 60685
• Molecular Formular: C13H14BrNO2
• Molecular Mass: 296.15976
• Monoisotopic Mass: 295.02079069
• SMILES: N1(C(=O)C(=O)c2c1ccc(c2)Br)CCC(C)C
• Canonical SMILES: CC(CCN1c2ccc(cc2C(=O)C1=O)Br)C
• InChI: InChI=1S/C13H14BrNO2/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: MWXFKVGXECELTR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08754806
• PubChem SID: 162026426
• PubChem CID: 18802866

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.1952803
• LogD (pH = 7.4): 3.1952803
• Log P: 3.1952803
• Molar Refractivity: 69.6359 cm^3
• Polarizability: 26.547497 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false