5-propyl-2,3-dihydro-1H-indole-2,3-dione

• ChemBase ID: 245313
• Molecular Formular: C11H11NO2
• Molecular Mass: 189.21054
• Monoisotopic Mass: 189.0789786
• SMILES: C1(=O)Nc2c(C1=O)cc(cc2)CCC
• Canonical SMILES: CCCc1ccc2c(c1)C(=O)C(=O)N2
• InChI: InChI=1S/C11H11NO2/c1-2-3-7-4-5-9-8(6-7)10(13)11(14)12-9/h4-6H,2-3H2,1H3,(H,12,13,14)
• InChIKey: FBYONXZHXASRNB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-propyl-2,3-dihydro-1H-indole-2,3-dione
• IUPAC Traditional name: 5-propyl-1H-indole-2,3-dione
• Synonyms: 5-propyl-2,3-dihydro-1H-indole-2,3-dione

Database IDs

• MDL Number: MFCD09738121
• PubChem SID: 164301223
• PubChem CID: 16791325

CALCULATED PROPERTIES

• Acid pKa: 9.023772
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.0039787
• LogD (pH = 7.4): 2.9944096
• Log P: 3.0041022
• Molar Refractivity: 54.7182 cm^3
• Polarizability: 19.974615 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 104 - 106°C
• Hydrophobicity(logP): 2.385

Product Information

• Purity: 95%