5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(2-trimethylsilylethoxymethyl)indazole-3-carbaldehyde

C20H31BN2O4Si — CID 170994474

IUPAC5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(2-trimethylsilylethoxymethyl)indazole-3-carbaldehyde
SMILESCC1(C)OB(c2ccc3nn(COCC[Si](C)(C)C)c(C=O)c3c2)OC1(C)C
InChIInChI=1S/C20H31BN2O4Si/c1-19(2)20(3,4)27-21(26-19)15-8-9-17-16(12-15)18(13-24)23(22-17)14-25-10-11-28(5,6)7/h8-9,12-13H,10-11,14H2,1-7H3
InChIKeyIIELYBAFKUVSPS-UHFFFAOYSA-N
MW402.38 g/mol
LogP3.46
Rot. Bonds7

About 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(2-trimethylsilylethoxymethyl)indazole-3-carbaldehyde

5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(2-trimethylsilylethoxymethyl)indazole-3-carbaldehyde (PubChem CID 170994474) has the molecular formula C20H31BN2O4Si and a molecular weight of 402.38 g/mol. Its IUPAC name is 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(2-trimethylsilylethoxymethyl)indazole-3-carbaldehyde.

Molecular Properties

Compound Name5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(2-trimethylsilylethoxymethyl)indazole-3-carbaldehyde
PubChem CID170994474
Molecular FormulaC20H31BN2O4Si
Molecular Weight402.38 g/mol
Exact Mass402.21
IUPAC Name5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(2-trimethylsilylethoxymethyl)indazole-3-carbaldehyde
SMILESCC1(C)OB(c2ccc3nn(COCC[Si](C)(C)C)c(C=O)c3c2)OC1(C)C
InChIInChI=1S/C20H31BN2O4Si/c1-19(2)20(3,4)27-21(26-19)15-8-9-17-16(12-15)18(13-24)23(22-17)14-25-10-11-28(5,6)7/h8-9,12-13H,10-11,14H2,1-7H3
InChIKeyIIELYBAFKUVSPS-UHFFFAOYSA-N
XLogP3.46
TPSA62.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.38
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

trimethyl-[2-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazol-1-yl]methoxy]ethyl]silane
CID 58137222
1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-(2-trimethylsilylethoxymethyl)tetrazol-5-one
CID 131734179
5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(2-trimethylsilylethoxymethyl)indazole-6-carbaldehyde
CID 175411228
2-[6-oxo-1-(2-trimethylsilylethoxymethyl)pyridazin-3-yl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-isoindol-1-one
CID 165406379
6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(2-trimethylsilylethoxymethyl)-3,4-dihydroquinolin-2-one
CID 169114168
2-[[4-fluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-1-yl]methoxy]ethyl-trimethylsilane
CID 163233343
3-fluoro-2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole
CID 171611249
trimethyl-[2-[[5-nitro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-1-yl]methoxy]ethyl]silane
CID 147395675
2-[[3-(6,7-dihydro-1H-benzimidazol-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-1-yl]methoxy]ethyl-trimethylsilane
CID 135718579
methyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridine-3-carboxylate;methyl 1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridine-3-carboxylate
CID 160822051
2-[[2-[(1R)-1-methoxyethyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazol-1-yl]methoxy]ethyl-trimethylsilane
CID 177353725
2-[[2-(ethoxymethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-1-yl]methoxy]ethyl-trimethylsilane
CID 56850686

Frequently Asked Questions

What is the IUPAC name of 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(2-trimethylsilylethoxymethyl)indazole-3-carbaldehyde?
The IUPAC name of 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(2-trimethylsilylethoxymethyl)indazole-3-carbaldehyde (CID 170994474) is 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(2-trimethylsilylethoxymethyl)indazole-3-carbaldehyde.
What is the SMILES notation for 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(2-trimethylsilylethoxymethyl)indazole-3-carbaldehyde?
The canonical SMILES for 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(2-trimethylsilylethoxymethyl)indazole-3-carbaldehyde is CC1(C)OB(c2ccc3nn(COCC[Si](C)(C)C)c(C=O)c3c2)OC1(C)C.
What is the InChIKey of 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(2-trimethylsilylethoxymethyl)indazole-3-carbaldehyde?
The InChIKey is IIELYBAFKUVSPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31BN2O4Si/c1-19(2)20(3,4)27-21(26-19)15-8-9-17-16(12-15)18(13-24)23(22-17)14-25-10-11-28(5,6)7/h8-9,12-13H,10-11,14H2,1-7H3.
What are the key properties of 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(2-trimethylsilylethoxymethyl)indazole-3-carbaldehyde?
5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(2-trimethylsilylethoxymethyl)indazole-3-carbaldehyde has a molecular weight of 402.38 g/mol, XLogP of 3.46, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(2-trimethylsilylethoxymethyl)indazole-3-carbaldehyde is sourced from PubChem (CID 170994474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).