4-[2-(trimethylsilyl)ethynyl]-2,3-dihydro-1H-indole-2,3-dione

• ChemBase ID: 45242
• Molecular Formular: C13H13NO2Si
• Molecular Mass: 243.33332
• Monoisotopic Mass: 243.07155519
• SMILES: C1(=O)Nc2c(C1=O)c(C#C[Si](C)(C)C)ccc2
• Canonical SMILES: O=C1C(=O)Nc2c1c(ccc2)C#C[Si](C)(C)C
• InChI: InChI=1S/C13H13NO2Si/c1-17(2,3)8-7-9-5-4-6-10-11(9)12(15)13(16)14-10/h4-6H,1-3H3,(H,14,15,16)
• InChIKey: UVWXRUVMUGSXJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(trimethylsilyl)ethynyl]-2,3-dihydro-1H-indole-2,3-dione
• IUPAC Traditional name: 4-[2-(trimethylsilyl)ethynyl]-1H-indole-2,3-dione
• Synonyms: 4-[2-(Trimethylsilyl)ethynyl]-1H-indole-2,3-dione

Database IDs

• MDL Number: MFCD13193120
• PubChem SID: 162050005
• PubChem CID: 45588410

CALCULATED PROPERTIES

• Acid pKa: 8.853255
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.424412
• LogD (pH = 7.4): 3.4099367
• Log P: 3.4246
• Molar Refractivity: 60.7116 cm^3
• Polarizability: 25.565525 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 196 - 197 °C; 196-197°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%