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Boronic acid, [1-[(1,1-dimethylethyl)dimethylsilyl]-1H-indol-3-yl]-

PubChem CID
10989478
Structure
Boronic acid, [1-[(1,1-dimethylethyl)dimethylsilyl]-1H-indol-3-yl]-_small.png
Molecular Formula
Synonyms
  • 159590-02-0
  • (1-(tert-Butyldimethylsilyl)-1H-indol-3-yl)boronic acid
  • (1-[TERT-BUTYL(DIMETHYL)SILYL]-1H-INDOL-3-YL)BORONIC ACID
  • {1-[tert-butyl(dimethyl)silyl]-1H-indol-3-yl}boronic acid
  • [1-[tert-butyl(dimethyl)silyl]indol-3-yl]boronic acid
Molecular Weight
275.23 g/mol
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Dates
  • Create:
    2006-10-26
  • Modify:
    2025-01-04

1 Structures

1.1 2D Structure

Chemical Structure Depiction
Boronic acid, [1-[(1,1-dimethylethyl)dimethylsilyl]-1H-indol-3-yl]-.png

1.2 3D Status

Conformer generation is disallowed since MMFF94s unsupported element

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

[1-[tert-butyl(dimethyl)silyl]indol-3-yl]boronic acid
Computed by Lexichem TK 2.7.0 (PubChem release 2024.11.20)

2.1.2 InChI

InChI=1S/C14H22BNO2Si/c1-14(2,3)19(4,5)16-10-12(15(17)18)11-8-6-7-9-13(11)16/h6-10,17-18H,1-5H3
Computed by InChI 1.07.0 (PubChem release 2024.11.20)

2.1.3 InChIKey

GSNHHLNDEKIFIZ-UHFFFAOYSA-N
Computed by InChI 1.07.0 (PubChem release 2024.11.20)

2.1.4 SMILES

B(C1=CN(C2=CC=CC=C12)[Si](C)(C)C(C)(C)C)(O)O
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

2.2 Molecular Formula

C14H22BNO2Si
Computed by PubChem 2.2 (PubChem release 2024.11.20)

2.3 Other Identifiers

2.3.1 CAS

2.3.2 DSSTox Substance ID

2.3.3 Nikkaji Number

2.3.4 Wikidata

2.4 Synonyms

2.4.1 Depositor-Supplied Synonyms

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
275.23 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
Hydrogen Bond Donor Count
Property Value
2
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Hydrogen Bond Acceptor Count
Property Value
2
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Rotatable Bond Count
Property Value
3
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Exact Mass
Property Value
275.1512856 Da
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
Monoisotopic Mass
Property Value
275.1512856 Da
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
Topological Polar Surface Area
Property Value
45.4Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Heavy Atom Count
Property Value
19
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
330
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Covalently-Bonded Unit Count
Property Value
1
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2021.10.14)

5 Chemical Vendors

6 Literature

6.1 Consolidated References

6.2 Thieme References

7 Patents

7.1 Depositor-Supplied Patent Identifiers

7.2 WIPO PATENTSCOPE

8 Information Sources

CONTENTS