1-[5-[tert-butyl(dimethyl)silyl]oxy-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-1-yl]-2,2-dimethylpropan-1-one

C25H40BNO4Si — CID 155893529

IUPAC1-[5-[tert-butyl(dimethyl)silyl]oxy-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-1-yl]-2,2-dimethylpropan-1-one
SMILESCC(C)(C)C(=O)n1ccc2cc(O[Si](C)(C)C(C)(C)C)cc(B3OC(C)(C)C(C)(C)O3)c21
InChIInChI=1S/C25H40BNO4Si/c1-22(2,3)21(28)27-14-13-17-15-18(29-32(11,12)23(4,5)6)16-19(20(17)27)26-30-24(7,8)25(9,10)31-26/h13-16H,1-12H3
InChIKeyDGWKTUKSNQBAKA-UHFFFAOYSA-N
MW457.50 g/mol
LogP6.01
Rot. Bonds3

About 1-[5-[tert-butyl(dimethyl)silyl]oxy-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-1-yl]-2,2-dimethylpropan-1-one

1-[5-[tert-butyl(dimethyl)silyl]oxy-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-1-yl]-2,2-dimethylpropan-1-one (PubChem CID 155893529) has the molecular formula C25H40BNO4Si and a molecular weight of 457.50 g/mol. Its IUPAC name is 1-[5-[tert-butyl(dimethyl)silyl]oxy-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-1-yl]-2,2-dimethylpropan-1-one.

Molecular Properties

Compound Name1-[5-[tert-butyl(dimethyl)silyl]oxy-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-1-yl]-2,2-dimethylpropan-1-one
PubChem CID155893529
Molecular FormulaC25H40BNO4Si
Molecular Weight457.50 g/mol
Exact Mass457.28
IUPAC Name1-[5-[tert-butyl(dimethyl)silyl]oxy-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-1-yl]-2,2-dimethylpropan-1-one
SMILESCC(C)(C)C(=O)n1ccc2cc(O[Si](C)(C)C(C)(C)C)cc(B3OC(C)(C)C(C)(C)O3)c21
InChIInChI=1S/C25H40BNO4Si/c1-22(2,3)21(28)27-14-13-17-15-18(29-32(11,12)23(4,5)6)16-19(20(17)27)26-30-24(7,8)25(9,10)31-26/h13-16H,1-12H3
InChIKeyDGWKTUKSNQBAKA-UHFFFAOYSA-N
XLogP6.01
TPSA49.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.50
LogP ≤ 56.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[tert-butyl(dimethyl)silyl]oxy-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-1-yl]-2,2-dimethylpropan-1-one?
The IUPAC name of 1-[5-[tert-butyl(dimethyl)silyl]oxy-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-1-yl]-2,2-dimethylpropan-1-one (CID 155893529) is 1-[5-[tert-butyl(dimethyl)silyl]oxy-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-1-yl]-2,2-dimethylpropan-1-one.
What is the SMILES notation for 1-[5-[tert-butyl(dimethyl)silyl]oxy-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-1-yl]-2,2-dimethylpropan-1-one?
The canonical SMILES for 1-[5-[tert-butyl(dimethyl)silyl]oxy-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-1-yl]-2,2-dimethylpropan-1-one is CC(C)(C)C(=O)n1ccc2cc(O[Si](C)(C)C(C)(C)C)cc(B3OC(C)(C)C(C)(C)O3)c21.
What is the InChIKey of 1-[5-[tert-butyl(dimethyl)silyl]oxy-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-1-yl]-2,2-dimethylpropan-1-one?
The InChIKey is DGWKTUKSNQBAKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H40BNO4Si/c1-22(2,3)21(28)27-14-13-17-15-18(29-32(11,12)23(4,5)6)16-19(20(17)27)26-30-24(7,8)25(9,10)31-26/h13-16H,1-12H3.
What are the key properties of 1-[5-[tert-butyl(dimethyl)silyl]oxy-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-1-yl]-2,2-dimethylpropan-1-one?
1-[5-[tert-butyl(dimethyl)silyl]oxy-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-1-yl]-2,2-dimethylpropan-1-one has a molecular weight of 457.50 g/mol, XLogP of 6.01, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[tert-butyl(dimethyl)silyl]oxy-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-1-yl]-2,2-dimethylpropan-1-one is sourced from PubChem (CID 155893529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).