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

• ChemBase ID: 120064
• Molecular Formular: C14H17NO2
• Molecular Mass: 231.29028
• Monoisotopic Mass: 231.12592879
• SMILES: N1(C(=O)C(=O)c2c1ccc(c2)C)CCC(C)C
• Canonical SMILES: CC(CCN1c2ccc(cc2C(=O)C1=O)C)C
• InChI: InChI=1S/C14H17NO2/c1-9(2)6-7-15-12-5-4-10(3)8-11(12)13(16)14(15)17/h4-5,8-9H,6-7H2,1-3H3
• InChIKey: WBZHTFMJRFJFFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-1-(3-methylbutyl)-2,3-dihydro-1H-indole-2,3-dione
• IUPAC Traditional name: 5-methyl-1-(3-methylbutyl)indole-2,3-dione
• Synonyms: 1-isopentyl-5-methylindoline-2,3-dione

Database IDs

• PubChem SID: 162214417
• PubChem CID: 4730242

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.939949
• LogD (pH = 7.4): 2.939949
• Log P: 2.939949
• Molar Refractivity: 67.0543 cm^3
• Polarizability: 25.49402 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds