ethyl 5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-2-(trifluoromethylsulfonyloxy)-1H-indole-3-carboxylate

C17H13F6N3O5S — CID 87246542

IUPACethyl 5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-2-(trifluoromethylsulfonyloxy)-1H-indole-3-carboxylate
SMILESCCOC(=O)c1c(OS(=O)(=O)C(F)(F)F)[nH]c2ccc(-c3cc(C(F)(F)F)nn3C)cc12
InChIInChI=1S/C17H13F6N3O5S/c1-3-30-15(27)13-9-6-8(11-7-12(16(18,19)20)25-26(11)2)4-5-10(9)24-14(13)31-32(28,29)17(21,22)23/h4-7,24H,3H2,1-2H3
InChIKeyIDMDZJHRQJSZBZ-UHFFFAOYSA-N
MW485.36 g/mol
LogP3.99
Rot. Bonds5

About ethyl 5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-2-(trifluoromethylsulfonyloxy)-1H-indole-3-carboxylate

ethyl 5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-2-(trifluoromethylsulfonyloxy)-1H-indole-3-carboxylate (PubChem CID 87246542) has the molecular formula C17H13F6N3O5S and a molecular weight of 485.36 g/mol. Its IUPAC name is ethyl 5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-2-(trifluoromethylsulfonyloxy)-1H-indole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-2-(trifluoromethylsulfonyloxy)-1H-indole-3-carboxylate
PubChem CID87246542
Molecular FormulaC17H13F6N3O5S
Molecular Weight485.36 g/mol
Exact Mass485.05
IUPAC Nameethyl 5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-2-(trifluoromethylsulfonyloxy)-1H-indole-3-carboxylate
SMILESCCOC(=O)c1c(OS(=O)(=O)C(F)(F)F)[nH]c2ccc(-c3cc(C(F)(F)F)nn3C)cc12
InChIInChI=1S/C17H13F6N3O5S/c1-3-30-15(27)13-9-6-8(11-7-12(16(18,19)20)25-26(11)2)4-5-10(9)24-14(13)31-32(28,29)17(21,22)23/h4-7,24H,3H2,1-2H3
InChIKeyIDMDZJHRQJSZBZ-UHFFFAOYSA-N
XLogP3.99
TPSA103.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.36
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-2-(trifluoromethylsulfonyloxy)-1H-indole-3-carboxylate?
The IUPAC name of ethyl 5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-2-(trifluoromethylsulfonyloxy)-1H-indole-3-carboxylate (CID 87246542) is ethyl 5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-2-(trifluoromethylsulfonyloxy)-1H-indole-3-carboxylate.
What is the SMILES notation for ethyl 5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-2-(trifluoromethylsulfonyloxy)-1H-indole-3-carboxylate?
The canonical SMILES for ethyl 5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-2-(trifluoromethylsulfonyloxy)-1H-indole-3-carboxylate is CCOC(=O)c1c(OS(=O)(=O)C(F)(F)F)[nH]c2ccc(-c3cc(C(F)(F)F)nn3C)cc12.
What is the InChIKey of ethyl 5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-2-(trifluoromethylsulfonyloxy)-1H-indole-3-carboxylate?
The InChIKey is IDMDZJHRQJSZBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F6N3O5S/c1-3-30-15(27)13-9-6-8(11-7-12(16(18,19)20)25-26(11)2)4-5-10(9)24-14(13)31-32(28,29)17(21,22)23/h4-7,24H,3H2,1-2H3.
What are the key properties of ethyl 5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-2-(trifluoromethylsulfonyloxy)-1H-indole-3-carboxylate?
ethyl 5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-2-(trifluoromethylsulfonyloxy)-1H-indole-3-carboxylate has a molecular weight of 485.36 g/mol, XLogP of 3.99, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-2-(trifluoromethylsulfonyloxy)-1H-indole-3-carboxylate is sourced from PubChem (CID 87246542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).