1-(tert-butyldimethylsilyl)-5-methyl-3-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole

• ChemBase ID: 143998
• Molecular Formular: C21H34BNO2Si
• Molecular Mass: 371.39666
• Monoisotopic Mass: 371.24518627
• SMILES: B1(OC(C(O1)(C)C)(C)C)c1cn(c2c1cc(cc2)C)[Si](C)(C)C(C)(C)C
• Canonical SMILES: Cc1ccc2c(c1)c(cn2[Si](C(C)(C)C)(C)C)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C21H34BNO2Si/c1-15-11-12-18-16(13-15)17(14-23(18)26(9,10)19(2,3)4)22-24-20(5,6)21(7,8)25-22/h11-14H,1-10H3
• InChIKey: FQXNYVOXEXUDAN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(tert-butyldimethylsilyl)-5-methyl-3-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole
• IUPAC Traditional name: 1-(tert-butyldimethylsilyl)-5-methyl-3-(tetramethyl-1,3,2-dioxaborolan-2-yl)indole
• Synonyms: 1-(tert-Butyldimethylsilyl)-5-methyl-1H-indole-3-boronic acid pinacol ester; 1-[tert-butyl(dimethyl)silyl]-5-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole

Database IDs

• CAS Number: 1263987-17-2
• MDL Number: MFCD08059946
• PubChem SID: 162238215
• PubChem CID: 45791092

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 6.3711
• LogD (pH = 7.4): 6.3711
• Log P: 6.3711
• Molar Refractivity: 103.514 cm^3
• Polarizability: 45.01552 Å^3
• Polar Surface Area: 23.39 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Empirical Formula (Hill Notation): C21H34BNO2Si

DETAILS

Sigma Aldrich - CBR00477

Other Notes
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Legal Information
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