3-[1-(tert-butyldimethylsilyl)-1H-indol-5-yl]benzoic acid

• ChemBase ID: 291098
• Molecular Formular: C21H25NO2Si
• Molecular Mass: 351.5142
• Monoisotopic Mass: 351.16545558
• SMILES: O=C(O)c1cccc(c2cc3c(n([Si](C)(C(C)(C)C)C)cc3)cc2)c1
• Canonical SMILES: OC(=O)c1cccc(c1)c1ccc2c(c1)ccn2[Si](C(C)(C)C)(C)C
• InChI: InChI=1S/C21H25NO2Si/c1-21(2,3)25(4,5)22-12-11-17-13-16(9-10-19(17)22)15-7-6-8-18(14-15)20(23)24/h6-14H,1-5H3,(H,23,24)
• InChIKey: HDBCXDRSFKQAAL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[1-(tert-butyldimethylsilyl)-1H-indol-5-yl]benzoic acid
• IUPAC Traditional name: 3-[1-(tert-butyldimethylsilyl)indol-5-yl]benzoic acid
• Synonyms: 3-(1-(tert-Butyldimethylsilyl)-1H-indol-5-yl)benzoic acid

Database IDs

• CAS Number: 1228957-08-1
• MDL Number: MFCD16618950
• PubChem SID: 180676629
• PubChem CID: 53216672

CALCULATED PROPERTIES

• Acid pKa: 3.9983306
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.738125
• LogD (pH = 7.4): 2.0320032
• Log P: 5.2504
• Molar Refractivity: 101.2101 cm^3
• Polarizability: 42.873676 Å^3
• Polar Surface Area: 42.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Purity: 95+%