methyl 2-[hydroxy-[1-(2-trimethylsilylethoxymethyl)indol-3-yl]methyl]-5-(trifluoromethyl)-1,3-thiazole-4-carboxylate

C21H25F3N2O4SSi — CID 158001215

IUPACmethyl 2-[hydroxy-[1-(2-trimethylsilylethoxymethyl)indol-3-yl]methyl]-5-(trifluoromethyl)-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1nc(C(O)c2cn(COCC[Si](C)(C)C)c3ccccc23)sc1C(F)(F)F
InChIInChI=1S/C21H25F3N2O4SSi/c1-29-20(28)16-18(21(22,23)24)31-19(25-16)17(27)14-11-26(12-30-9-10-32(2,3)4)15-8-6-5-7-13(14)15/h5-8,11,17,27H,9-10,12H2,1-4H3
InChIKeyFDTKLJVYUUKAKL-UHFFFAOYSA-N
MW486.59 g/mol
LogP5.30
Rot. Bonds8

About methyl 2-[hydroxy-[1-(2-trimethylsilylethoxymethyl)indol-3-yl]methyl]-5-(trifluoromethyl)-1,3-thiazole-4-carboxylate

methyl 2-[hydroxy-[1-(2-trimethylsilylethoxymethyl)indol-3-yl]methyl]-5-(trifluoromethyl)-1,3-thiazole-4-carboxylate (PubChem CID 158001215) has the molecular formula C21H25F3N2O4SSi and a molecular weight of 486.59 g/mol. Its IUPAC name is methyl 2-[hydroxy-[1-(2-trimethylsilylethoxymethyl)indol-3-yl]methyl]-5-(trifluoromethyl)-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-[hydroxy-[1-(2-trimethylsilylethoxymethyl)indol-3-yl]methyl]-5-(trifluoromethyl)-1,3-thiazole-4-carboxylate
PubChem CID158001215
Molecular FormulaC21H25F3N2O4SSi
Molecular Weight486.59 g/mol
Exact Mass486.13
IUPAC Namemethyl 2-[hydroxy-[1-(2-trimethylsilylethoxymethyl)indol-3-yl]methyl]-5-(trifluoromethyl)-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1nc(C(O)c2cn(COCC[Si](C)(C)C)c3ccccc23)sc1C(F)(F)F
InChIInChI=1S/C21H25F3N2O4SSi/c1-29-20(28)16-18(21(22,23)24)31-19(25-16)17(27)14-11-26(12-30-9-10-32(2,3)4)15-8-6-5-7-13(14)15/h5-8,11,17,27H,9-10,12H2,1-4H3
InChIKeyFDTKLJVYUUKAKL-UHFFFAOYSA-N
XLogP5.30
TPSA73.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.59
LogP ≤ 55.30
H-Bond Donors ≤ 51
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 2-[hydroxy-[1-(2-trimethylsilylethoxymethyl)indol-3-yl]methyl]-5-(trifluoromethyl)-1,3-thiazole-4-carboxylate?
The IUPAC name of methyl 2-[hydroxy-[1-(2-trimethylsilylethoxymethyl)indol-3-yl]methyl]-5-(trifluoromethyl)-1,3-thiazole-4-carboxylate (CID 158001215) is methyl 2-[hydroxy-[1-(2-trimethylsilylethoxymethyl)indol-3-yl]methyl]-5-(trifluoromethyl)-1,3-thiazole-4-carboxylate.
What is the SMILES notation for methyl 2-[hydroxy-[1-(2-trimethylsilylethoxymethyl)indol-3-yl]methyl]-5-(trifluoromethyl)-1,3-thiazole-4-carboxylate?
The canonical SMILES for methyl 2-[hydroxy-[1-(2-trimethylsilylethoxymethyl)indol-3-yl]methyl]-5-(trifluoromethyl)-1,3-thiazole-4-carboxylate is COC(=O)c1nc(C(O)c2cn(COCC[Si](C)(C)C)c3ccccc23)sc1C(F)(F)F.
What is the InChIKey of methyl 2-[hydroxy-[1-(2-trimethylsilylethoxymethyl)indol-3-yl]methyl]-5-(trifluoromethyl)-1,3-thiazole-4-carboxylate?
The InChIKey is FDTKLJVYUUKAKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25F3N2O4SSi/c1-29-20(28)16-18(21(22,23)24)31-19(25-16)17(27)14-11-26(12-30-9-10-32(2,3)4)15-8-6-5-7-13(14)15/h5-8,11,17,27H,9-10,12H2,1-4H3.
What are the key properties of methyl 2-[hydroxy-[1-(2-trimethylsilylethoxymethyl)indol-3-yl]methyl]-5-(trifluoromethyl)-1,3-thiazole-4-carboxylate?
methyl 2-[hydroxy-[1-(2-trimethylsilylethoxymethyl)indol-3-yl]methyl]-5-(trifluoromethyl)-1,3-thiazole-4-carboxylate has a molecular weight of 486.59 g/mol, XLogP of 5.30, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[hydroxy-[1-(2-trimethylsilylethoxymethyl)indol-3-yl]methyl]-5-(trifluoromethyl)-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 158001215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).