[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 3-[[(2R)-2-methyl-2,3-dihydroindol-1-yl]sulfonyl]benzoate

C20H19F3N2O5S — CID 2551060

About [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 3-[[(2R)-2-methyl-2,3-dihydroindol-1-yl]sulfonyl]benzoate

[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 3-[[(2R)-2-methyl-2,3-dihydroindol-1-yl]sulfonyl]benzoate (PubChem CID 2551060) has the molecular formula C20H19F3N2O5S and a molecular weight of 456.44 g/mol. Its IUPAC name is [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 3-[[(2R)-2-methyl-2,3-dihydroindol-1-yl]sulfonyl]benzoate.

Molecular Properties

• Compound Name: [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 3-[[(2R)-2-methyl-2,3-dihydroindol-1-yl]sulfonyl]benzoate
• PubChem CID: 2551060
• Molecular Formula: C20H19F3N2O5S
• Molecular Weight: 456.44 g/mol
• Exact Mass: 456.10
• IUPAC Name: [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 3-[[(2R)-2-methyl-2,3-dihydroindol-1-yl]sulfonyl]benzoate
• SMILES: C[C@@H]1Cc2ccccc2N1S(=O)(=O)c1cccc(C(=O)OCC(=O)NCC(F)(F)F)c1
• InChI: InChI=1S/C20H19F3N2O5S/c1-13-9-14-5-2-3-8-17(14)25(13)31(28,29)16-7-4-6-15(10-16)19(27)30-11-18(26)24-12-20(21,22)23/h2-8,10,13H,9,11-12H2,1H3,(H,24,26)/t13-/m1/s1
• InChIKey: OIXPNKGNILZSCJ-CYBMUJFWSA-N
• XLogP: 2.66
• TPSA: 92.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	456.44
LogP ≤ 5	2.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 3-[[(2R)-2-methyl-2,3-dihydroindol-1-yl]sulfonyl]benzoate?

The IUPAC name of [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 3-[[(2R)-2-methyl-2,3-dihydroindol-1-yl]sulfonyl]benzoate (CID 2551060) is [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 3-[[(2R)-2-methyl-2,3-dihydroindol-1-yl]sulfonyl]benzoate.

What is the SMILES notation for [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 3-[[(2R)-2-methyl-2,3-dihydroindol-1-yl]sulfonyl]benzoate?

The canonical SMILES for [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 3-[[(2R)-2-methyl-2,3-dihydroindol-1-yl]sulfonyl]benzoate is C[C@@H]1Cc2ccccc2N1S(=O)(=O)c1cccc(C(=O)OCC(=O)NCC(F)(F)F)c1.

What is the InChIKey of [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 3-[[(2R)-2-methyl-2,3-dihydroindol-1-yl]sulfonyl]benzoate?

The InChIKey is OIXPNKGNILZSCJ-CYBMUJFWSA-N. The full InChI is InChI=1S/C20H19F3N2O5S/c1-13-9-14-5-2-3-8-17(14)25(13)31(28,29)16-7-4-6-15(10-16)19(27)30-11-18(26)24-12-20(21,22)23/h2-8,10,13H,9,11-12H2,1H3,(H,24,26)/t13-/m1/s1.

What are the key properties of [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 3-[[(2R)-2-methyl-2,3-dihydroindol-1-yl]sulfonyl]benzoate?

[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 3-[[(2R)-2-methyl-2,3-dihydroindol-1-yl]sulfonyl]benzoate has a molecular weight of 456.44 g/mol, XLogP of 2.66, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 3-[[(2R)-2-methyl-2,3-dihydroindol-1-yl]sulfonyl]benzoate is sourced from PubChem (CID 2551060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).