methyl 7-fluoro-4-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(2-trimethylsilylethoxymethyl)indazole-3-carboxylate

C22H34BFN2O5Si — CID 155711472

IUPACmethyl 7-fluoro-4-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(2-trimethylsilylethoxymethyl)indazole-3-carboxylate
SMILESCOC(=O)c1nn(COCC[Si](C)(C)C)c2c(F)c(B3OC(C)(C)C(C)(C)O3)cc(C)c12
InChIInChI=1S/C22H34BFN2O5Si/c1-14-12-15(23-30-21(2,3)22(4,5)31-23)17(24)19-16(14)18(20(27)28-6)25-26(19)13-29-10-11-32(7,8)9/h12H,10-11,13H2,1-9H3
InChIKeyYQCGYBIQSGUDMH-UHFFFAOYSA-N
MW464.42 g/mol
LogP3.88
Rot. Bonds7

About methyl 7-fluoro-4-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(2-trimethylsilylethoxymethyl)indazole-3-carboxylate

methyl 7-fluoro-4-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(2-trimethylsilylethoxymethyl)indazole-3-carboxylate (PubChem CID 155711472) has the molecular formula C22H34BFN2O5Si and a molecular weight of 464.42 g/mol. Its IUPAC name is methyl 7-fluoro-4-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(2-trimethylsilylethoxymethyl)indazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 7-fluoro-4-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(2-trimethylsilylethoxymethyl)indazole-3-carboxylate
PubChem CID155711472
Molecular FormulaC22H34BFN2O5Si
Molecular Weight464.42 g/mol
Exact Mass464.23
IUPAC Namemethyl 7-fluoro-4-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(2-trimethylsilylethoxymethyl)indazole-3-carboxylate
SMILESCOC(=O)c1nn(COCC[Si](C)(C)C)c2c(F)c(B3OC(C)(C)C(C)(C)O3)cc(C)c12
InChIInChI=1S/C22H34BFN2O5Si/c1-14-12-15(23-30-21(2,3)22(4,5)31-23)17(24)19-16(14)18(20(27)28-6)25-26(19)13-29-10-11-32(7,8)9/h12H,10-11,13H2,1-9H3
InChIKeyYQCGYBIQSGUDMH-UHFFFAOYSA-N
XLogP3.88
TPSA71.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.42
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 methyl 7-fluoro-4-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(2-trimethylsilylethoxymethyl)indazole-3-carboxylate?
The IUPAC name of methyl 7-fluoro-4-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(2-trimethylsilylethoxymethyl)indazole-3-carboxylate (CID 155711472) is methyl 7-fluoro-4-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(2-trimethylsilylethoxymethyl)indazole-3-carboxylate.
What is the SMILES notation for methyl 7-fluoro-4-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(2-trimethylsilylethoxymethyl)indazole-3-carboxylate?
The canonical SMILES for methyl 7-fluoro-4-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(2-trimethylsilylethoxymethyl)indazole-3-carboxylate is COC(=O)c1nn(COCC[Si](C)(C)C)c2c(F)c(B3OC(C)(C)C(C)(C)O3)cc(C)c12.
What is the InChIKey of methyl 7-fluoro-4-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(2-trimethylsilylethoxymethyl)indazole-3-carboxylate?
The InChIKey is YQCGYBIQSGUDMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34BFN2O5Si/c1-14-12-15(23-30-21(2,3)22(4,5)31-23)17(24)19-16(14)18(20(27)28-6)25-26(19)13-29-10-11-32(7,8)9/h12H,10-11,13H2,1-9H3.
What are the key properties of methyl 7-fluoro-4-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(2-trimethylsilylethoxymethyl)indazole-3-carboxylate?
methyl 7-fluoro-4-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(2-trimethylsilylethoxymethyl)indazole-3-carboxylate has a molecular weight of 464.42 g/mol, XLogP of 3.88, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-fluoro-4-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(2-trimethylsilylethoxymethyl)indazole-3-carboxylate is sourced from PubChem (CID 155711472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).