1-(propan-2-yl)-2,3-dihydro-1H-indole-2,3-dione

• ChemBase ID: 113374
• Molecular Formular: C11H11NO2
• Molecular Mass: 189.21054
• Monoisotopic Mass: 189.0789786
• SMILES: C1(=O)N(c2c(C1=O)cccc2)C(C)C
• Canonical SMILES: CC(N1C(=O)C(=O)c2c1cccc2)C
• InChI: InChI=1S/C11H11NO2/c1-7(2)12-9-6-4-3-5-8(9)10(13)11(12)14/h3-7H,1-2H3
• InChIKey: QBLFUHJXULERAQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(propan-2-yl)-2,3-dihydro-1H-indole-2,3-dione
• IUPAC Traditional name: 1-isopropylindole-2,3-dione
• Synonyms: 1-isopropylindoline-2,3-dione; 1-Isopropyl-1H-indole-2,3-dione

Database IDs

• CAS Number: 10487-31-7
• MDL Number: MFCD00224231
• PubChem SID: 162097848
• PubChem CID: 2055049

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.5889926
• LogD (pH = 7.4): 1.5889926
• Log P: 1.5889926
• Molar Refractivity: 52.7583 cm^3
• Polarizability: 20.050842 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 77 - 79°C
• Partition Coefficient: 1.459
• Hydrophobicity(logP): 1.402

Product Information

• Purity: 95%; 95+%