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

• ChemBase ID: 244643
• Molecular Formular: C11H11NO2
• Molecular Mass: 189.21054
• Monoisotopic Mass: 189.0789786
• SMILES: C1(=O)N(c2c(C1=O)cc(cc2)C)CC
• Canonical SMILES: CCN1c2ccc(cc2C(=O)C1=O)C
• InChI: InChI=1S/C11H11NO2/c1-3-12-9-5-4-7(2)6-8(9)10(13)11(12)14/h4-6H,3H2,1-2H3
• InChIKey: LDHAHZVNUDXOIM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06297478
• PubChem SID: 164300553
• PubChem CID: 2471305

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.6858389
• LogD (pH = 7.4): 1.6858389
• Log P: 1.6858389
• Molar Refractivity: 53.3807 cm^3
• Polarizability: 19.974716 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 104 - 106°C
• Hydrophobicity(logP): 1.592

Product Information

• Purity: 95%