methyl 6-(2,6-difluoro-3-nitrophenyl)-7-fluoro-1-(2-trimethylsilylethoxymethyl)indazole-3-carboxylate

C21H22F3N3O5Si — CID 155711389

IUPACmethyl 6-(2,6-difluoro-3-nitrophenyl)-7-fluoro-1-(2-trimethylsilylethoxymethyl)indazole-3-carboxylate
SMILESCOC(=O)c1nn(COCC[Si](C)(C)C)c2c(F)c(-c3c(F)ccc([N+](=O)[O-])c3F)ccc12
InChIInChI=1S/C21H22F3N3O5Si/c1-31-21(28)19-13-6-5-12(16-14(22)7-8-15(18(16)24)27(29)30)17(23)20(13)26(25-19)11-32-9-10-33(2,3)4/h5-8H,9-11H2,1-4H3
InChIKeyNUJWEHBVMKVIDM-UHFFFAOYSA-N
MW481.50 g/mol
LogP5.13
Rot. Bonds8

About methyl 6-(2,6-difluoro-3-nitrophenyl)-7-fluoro-1-(2-trimethylsilylethoxymethyl)indazole-3-carboxylate

methyl 6-(2,6-difluoro-3-nitrophenyl)-7-fluoro-1-(2-trimethylsilylethoxymethyl)indazole-3-carboxylate (PubChem CID 155711389) has the molecular formula C21H22F3N3O5Si and a molecular weight of 481.50 g/mol. Its IUPAC name is methyl 6-(2,6-difluoro-3-nitrophenyl)-7-fluoro-1-(2-trimethylsilylethoxymethyl)indazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-(2,6-difluoro-3-nitrophenyl)-7-fluoro-1-(2-trimethylsilylethoxymethyl)indazole-3-carboxylate
PubChem CID155711389
Molecular FormulaC21H22F3N3O5Si
Molecular Weight481.50 g/mol
Exact Mass481.13
IUPAC Namemethyl 6-(2,6-difluoro-3-nitrophenyl)-7-fluoro-1-(2-trimethylsilylethoxymethyl)indazole-3-carboxylate
SMILESCOC(=O)c1nn(COCC[Si](C)(C)C)c2c(F)c(-c3c(F)ccc([N+](=O)[O-])c3F)ccc12
InChIInChI=1S/C21H22F3N3O5Si/c1-31-21(28)19-13-6-5-12(16-14(22)7-8-15(18(16)24)27(29)30)17(23)20(13)26(25-19)11-32-9-10-33(2,3)4/h5-8H,9-11H2,1-4H3
InChIKeyNUJWEHBVMKVIDM-UHFFFAOYSA-N
XLogP5.13
TPSA96.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.50
LogP ≤ 55.13
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'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 6-(2,6-difluoro-3-nitrophenyl)-7-fluoro-1-(2-trimethylsilylethoxymethyl)indazole-3-carboxylate?
The IUPAC name of methyl 6-(2,6-difluoro-3-nitrophenyl)-7-fluoro-1-(2-trimethylsilylethoxymethyl)indazole-3-carboxylate (CID 155711389) is methyl 6-(2,6-difluoro-3-nitrophenyl)-7-fluoro-1-(2-trimethylsilylethoxymethyl)indazole-3-carboxylate.
What is the SMILES notation for methyl 6-(2,6-difluoro-3-nitrophenyl)-7-fluoro-1-(2-trimethylsilylethoxymethyl)indazole-3-carboxylate?
The canonical SMILES for methyl 6-(2,6-difluoro-3-nitrophenyl)-7-fluoro-1-(2-trimethylsilylethoxymethyl)indazole-3-carboxylate is COC(=O)c1nn(COCC[Si](C)(C)C)c2c(F)c(-c3c(F)ccc([N+](=O)[O-])c3F)ccc12.
What is the InChIKey of methyl 6-(2,6-difluoro-3-nitrophenyl)-7-fluoro-1-(2-trimethylsilylethoxymethyl)indazole-3-carboxylate?
The InChIKey is NUJWEHBVMKVIDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3N3O5Si/c1-31-21(28)19-13-6-5-12(16-14(22)7-8-15(18(16)24)27(29)30)17(23)20(13)26(25-19)11-32-9-10-33(2,3)4/h5-8H,9-11H2,1-4H3.
What are the key properties of methyl 6-(2,6-difluoro-3-nitrophenyl)-7-fluoro-1-(2-trimethylsilylethoxymethyl)indazole-3-carboxylate?
methyl 6-(2,6-difluoro-3-nitrophenyl)-7-fluoro-1-(2-trimethylsilylethoxymethyl)indazole-3-carboxylate has a molecular weight of 481.50 g/mol, XLogP of 5.13, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-(2,6-difluoro-3-nitrophenyl)-7-fluoro-1-(2-trimethylsilylethoxymethyl)indazole-3-carboxylate is sourced from PubChem (CID 155711389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).