5-[(tert-butyldimethylsilyl)oxy]-1H-indole

• ChemBase ID: 87804
• Molecular Formular: C14H21NOSi
• Molecular Mass: 247.40814
• Monoisotopic Mass: 247.13924083
• SMILES: [nH]1c2c(cc(cc2)O[Si](C)(C)C(C)(C)C)cc1
• Canonical SMILES: C[Si](C(C)(C)C)(Oc1ccc2c(c1)cc[nH]2)C
• InChI: InChI=1S/C14H21NOSi/c1-14(2,3)17(4,5)16-12-6-7-13-11(10-12)8-9-15-13/h6-10,15H,1-5H3
• InChIKey: LUUANNCTVICLCJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(tert-butyldimethylsilyl)oxy]-1H-indole
• IUPAC Traditional name: 5-[(tert-butyldimethylsilyl)oxy]-1H-indole
• Synonyms: 5-TBDMSO-1H-indole; 5-(tert-Butyldimethylsilyloxy)-1H-indole 98%

Database IDs

• CAS Number: 106792-38-5
• MDL Number: MFCD08689500
• PubChem SID: 162074844
• PubChem CID: 22250817

CALCULATED PROPERTIES

• Acid pKa: 16.815714
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.0813
• LogD (pH = 7.4): 4.0813
• Log P: 4.0813
• Molar Refractivity: 68.9735 cm^3
• Polarizability: 30.24068 Å^3
• Polar Surface Area: 25.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 60-62°C

Safety Information

• Storage Warning: Harmful/Irritant/Keep Cold