3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridine-5-carbonitrile

C20H30BN3O3Si — CID 89488393

IUPAC3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridine-5-carbonitrile
SMILESCC1(C)OB(c2cn(COCC[Si](C)(C)C)c3ncc(C#N)cc23)OC1(C)C
InChIInChI=1S/C20H30BN3O3Si/c1-19(2)20(3,4)27-21(26-19)17-13-24(14-25-8-9-28(5,6)7)18-16(17)10-15(11-22)12-23-18/h10,12-13H,8-9,14H2,1-7H3
InChIKeySTDWRIGLQPGUTP-UHFFFAOYSA-N
MW399.38 g/mol
LogP3.52
Rot. Bonds6

About 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridine-5-carbonitrile

3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridine-5-carbonitrile (PubChem CID 89488393) has the molecular formula C20H30BN3O3Si and a molecular weight of 399.38 g/mol. Its IUPAC name is 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridine-5-carbonitrile.

Molecular Properties

Compound Name3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridine-5-carbonitrile
PubChem CID89488393
Molecular FormulaC20H30BN3O3Si
Molecular Weight399.38 g/mol
Exact Mass399.21
IUPAC Name3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridine-5-carbonitrile
SMILESCC1(C)OB(c2cn(COCC[Si](C)(C)C)c3ncc(C#N)cc23)OC1(C)C
InChIInChI=1S/C20H30BN3O3Si/c1-19(2)20(3,4)27-21(26-19)17-13-24(14-25-8-9-28(5,6)7)18-16(17)10-15(11-22)12-23-18/h10,12-13H,8-9,14H2,1-7H3
InChIKeySTDWRIGLQPGUTP-UHFFFAOYSA-N
XLogP3.52
TPSA69.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.38
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridine-5-carbonitrile?
The IUPAC name of 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridine-5-carbonitrile (CID 89488393) is 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridine-5-carbonitrile.
What is the SMILES notation for 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridine-5-carbonitrile?
The canonical SMILES for 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridine-5-carbonitrile is CC1(C)OB(c2cn(COCC[Si](C)(C)C)c3ncc(C#N)cc23)OC1(C)C.
What is the InChIKey of 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridine-5-carbonitrile?
The InChIKey is STDWRIGLQPGUTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30BN3O3Si/c1-19(2)20(3,4)27-21(26-19)17-13-24(14-25-8-9-28(5,6)7)18-16(17)10-15(11-22)12-23-18/h10,12-13H,8-9,14H2,1-7H3.
What are the key properties of 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridine-5-carbonitrile?
3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridine-5-carbonitrile has a molecular weight of 399.38 g/mol, XLogP of 3.52, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridine-5-carbonitrile is sourced from PubChem (CID 89488393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).