5-ethyl-1-methyl-2,3-dihydro-1H-indole-2,3-dione

• ChemBase ID: 254386
• Molecular Formular: C11H11NO2
• Molecular Mass: 189.21054
• Monoisotopic Mass: 189.0789786
• SMILES: C1(=O)N(c2c(C1=O)cc(cc2)CC)C
• Canonical SMILES: CCc1ccc2c(c1)C(=O)C(=O)N2C
• InChI: InChI=1S/C11H11NO2/c1-3-7-4-5-9-8(6-7)10(13)11(14)12(9)2/h4-6H,3H2,1-2H3
• InChIKey: IABITZSKSCOKBQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06673450
• PubChem SID: 164310296
• PubChem CID: 4840962

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.7735997
• LogD (pH = 7.4): 1.7735997
• Log P: 1.7735997
• Molar Refractivity: 53.2331 cm^3
• Polarizability: 19.974052 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 96 - 98°C
• Hydrophobicity(logP): 1.592

Product Information

• Purity: 95%