ethyl 5-(5-methyl-2-pyridin-2-yl-1,3-thiazol-4-yl)-2-(trifluoromethylsulfonyloxy)indole-1-carboxylate

C21H16F3N3O5S2 — CID 58200650

IUPACethyl 5-(5-methyl-2-pyridin-2-yl-1,3-thiazol-4-yl)-2-(trifluoromethylsulfonyloxy)indole-1-carboxylate
SMILESCCOC(=O)n1c(OS(=O)(=O)C(F)(F)F)cc2cc(-c3nc(-c4ccccn4)sc3C)ccc21
InChIInChI=1S/C21H16F3N3O5S2/c1-3-31-20(28)27-16-8-7-13(10-14(16)11-17(27)32-34(29,30)21(22,23)24)18-12(2)33-19(26-18)15-6-4-5-9-25-15/h4-11H,3H2,1-2H3
InChIKeyMCVUQBXFLPDZPS-UHFFFAOYSA-N
MW511.50 g/mol
LogP5.37
Rot. Bonds5

About ethyl 5-(5-methyl-2-pyridin-2-yl-1,3-thiazol-4-yl)-2-(trifluoromethylsulfonyloxy)indole-1-carboxylate

ethyl 5-(5-methyl-2-pyridin-2-yl-1,3-thiazol-4-yl)-2-(trifluoromethylsulfonyloxy)indole-1-carboxylate (PubChem CID 58200650) has the molecular formula C21H16F3N3O5S2 and a molecular weight of 511.50 g/mol. Its IUPAC name is ethyl 5-(5-methyl-2-pyridin-2-yl-1,3-thiazol-4-yl)-2-(trifluoromethylsulfonyloxy)indole-1-carboxylate.

Molecular Properties

Compound Nameethyl 5-(5-methyl-2-pyridin-2-yl-1,3-thiazol-4-yl)-2-(trifluoromethylsulfonyloxy)indole-1-carboxylate
PubChem CID58200650
Molecular FormulaC21H16F3N3O5S2
Molecular Weight511.50 g/mol
Exact Mass511.05
IUPAC Nameethyl 5-(5-methyl-2-pyridin-2-yl-1,3-thiazol-4-yl)-2-(trifluoromethylsulfonyloxy)indole-1-carboxylate
SMILESCCOC(=O)n1c(OS(=O)(=O)C(F)(F)F)cc2cc(-c3nc(-c4ccccn4)sc3C)ccc21
InChIInChI=1S/C21H16F3N3O5S2/c1-3-31-20(28)27-16-8-7-13(10-14(16)11-17(27)32-34(29,30)21(22,23)24)18-12(2)33-19(26-18)15-6-4-5-9-25-15/h4-11H,3H2,1-2H3
InChIKeyMCVUQBXFLPDZPS-UHFFFAOYSA-N
XLogP5.37
TPSA100.38 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.50
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-(5-methyl-2-pyridin-2-yl-1,3-thiazol-4-yl)-2-(trifluoromethylsulfonyloxy)indole-1-carboxylate?
The IUPAC name of ethyl 5-(5-methyl-2-pyridin-2-yl-1,3-thiazol-4-yl)-2-(trifluoromethylsulfonyloxy)indole-1-carboxylate (CID 58200650) is ethyl 5-(5-methyl-2-pyridin-2-yl-1,3-thiazol-4-yl)-2-(trifluoromethylsulfonyloxy)indole-1-carboxylate.
What is the SMILES notation for ethyl 5-(5-methyl-2-pyridin-2-yl-1,3-thiazol-4-yl)-2-(trifluoromethylsulfonyloxy)indole-1-carboxylate?
The canonical SMILES for ethyl 5-(5-methyl-2-pyridin-2-yl-1,3-thiazol-4-yl)-2-(trifluoromethylsulfonyloxy)indole-1-carboxylate is CCOC(=O)n1c(OS(=O)(=O)C(F)(F)F)cc2cc(-c3nc(-c4ccccn4)sc3C)ccc21.
What is the InChIKey of ethyl 5-(5-methyl-2-pyridin-2-yl-1,3-thiazol-4-yl)-2-(trifluoromethylsulfonyloxy)indole-1-carboxylate?
The InChIKey is MCVUQBXFLPDZPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F3N3O5S2/c1-3-31-20(28)27-16-8-7-13(10-14(16)11-17(27)32-34(29,30)21(22,23)24)18-12(2)33-19(26-18)15-6-4-5-9-25-15/h4-11H,3H2,1-2H3.
What are the key properties of ethyl 5-(5-methyl-2-pyridin-2-yl-1,3-thiazol-4-yl)-2-(trifluoromethylsulfonyloxy)indole-1-carboxylate?
ethyl 5-(5-methyl-2-pyridin-2-yl-1,3-thiazol-4-yl)-2-(trifluoromethylsulfonyloxy)indole-1-carboxylate has a molecular weight of 511.50 g/mol, XLogP of 5.37, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(5-methyl-2-pyridin-2-yl-1,3-thiazol-4-yl)-2-(trifluoromethylsulfonyloxy)indole-1-carboxylate is sourced from PubChem (CID 58200650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).