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

C25H21F3N2O5S — CID 5227782

IUPAC[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 3-[(2-methyl-2,3-dihydroindol-1-yl)sulfonyl]benzoate
SMILESCC1Cc2ccccc2N1S(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2ccccc2C(F)(F)F)c1
InChIInChI=1S/C25H21F3N2O5S/c1-16-13-17-7-2-5-12-22(17)30(16)36(33,34)19-9-6-8-18(14-19)24(32)35-15-23(31)29-21-11-4-3-10-20(21)25(26,27)28/h2-12,14,16H,13,15H2,1H3,(H,29,31)
InChIKeyTYAQLQBWQQBPDX-UHFFFAOYSA-N
MW518.51 g/mol
LogP4.64
Rot. Bonds6

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

[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 3-[(2-methyl-2,3-dihydroindol-1-yl)sulfonyl]benzoate (PubChem CID 5227782) has the molecular formula C25H21F3N2O5S and a molecular weight of 518.51 g/mol. Its IUPAC name is [2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 3-[(2-methyl-2,3-dihydroindol-1-yl)sulfonyl]benzoate.

Molecular Properties

Compound Name[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 3-[(2-methyl-2,3-dihydroindol-1-yl)sulfonyl]benzoate
PubChem CID5227782
Molecular FormulaC25H21F3N2O5S
Molecular Weight518.51 g/mol
Exact Mass518.11
IUPAC Name[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 3-[(2-methyl-2,3-dihydroindol-1-yl)sulfonyl]benzoate
SMILESCC1Cc2ccccc2N1S(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2ccccc2C(F)(F)F)c1
InChIInChI=1S/C25H21F3N2O5S/c1-16-13-17-7-2-5-12-22(17)30(16)36(33,34)19-9-6-8-18(14-19)24(32)35-15-23(31)29-21-11-4-3-10-20(21)25(26,27)28/h2-12,14,16H,13,15H2,1H3,(H,29,31)
InChIKeyTYAQLQBWQQBPDX-UHFFFAOYSA-N
XLogP4.64
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.51
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 3-[(2-methyl-2,3-dihydroindol-1-yl)sulfonyl]benzoate with MolForge

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Related Compounds

[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 3-[[(2R)-2-methyl-2,3-dihydroindol-1-yl]sulfonyl]benzoate
CID 2551060
[2-(4-carbamoylanilino)-2-oxoethyl] 3-[[(2S)-2-methyl-2,3-dihydroindol-1-yl]sulfonyl]benzoate
CID 2092411
[2-(4-iodoanilino)-2-oxoethyl] 3-[[(2R)-2-methyl-2,3-dihydroindol-1-yl]sulfonyl]benzoate
CID 2350003
[2-(cyclooctylamino)-2-oxoethyl] 3-[[(2R)-2-methyl-2,3-dihydroindol-1-yl]sulfonyl]benzoate
CID 2551237
[2-(methylcarbamoylamino)-2-oxoethyl] 3-[[(2R)-2-methyl-2,3-dihydroindol-1-yl]sulfonyl]benzoate
CID 2551147
[2-(3-methylbutan-2-ylamino)-2-oxoethyl] 3-[(2-methyl-2,3-dihydroindol-1-yl)sulfonyl]benzoate
CID 42965395
[2-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)amino]-2-oxoethyl] 3-[(2-methyl-2,3-dihydroindol-1-yl)sulfonyl]benzoate
CID 23792165
[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 3-[[(2R)-2-methyl-2,3-dihydroindol-1-yl]sulfonyl]benzoate
CID 2551038
[2-oxo-2-[4-(N-propan-2-ylanilino)anilino]ethyl] 3-[[(2R)-2-methyl-2,3-dihydroindol-1-yl]sulfonyl]benzoate
CID 2347471
[2-(diethylamino)-2-oxoethyl] 3-[[(2S)-2-methyl-2,3-dihydroindol-1-yl]sulfonyl]benzoate
CID 2539387
[2-(3,4-difluorophenyl)-2-oxoethyl] 3-[(2-methyl-2,3-dihydroindol-1-yl)sulfonyl]benzoate
CID 42963889
[(2S)-1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 3-[[(2R)-2-methyl-2,3-dihydroindol-1-yl]sulfonyl]benzoate
CID 98295833

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 3-[(2-methyl-2,3-dihydroindol-1-yl)sulfonyl]benzoate?
The IUPAC name of [2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 3-[(2-methyl-2,3-dihydroindol-1-yl)sulfonyl]benzoate (CID 5227782) is [2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 3-[(2-methyl-2,3-dihydroindol-1-yl)sulfonyl]benzoate.
What is the SMILES notation for [2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 3-[(2-methyl-2,3-dihydroindol-1-yl)sulfonyl]benzoate?
The canonical SMILES for [2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 3-[(2-methyl-2,3-dihydroindol-1-yl)sulfonyl]benzoate is CC1Cc2ccccc2N1S(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2ccccc2C(F)(F)F)c1.
What is the InChIKey of [2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 3-[(2-methyl-2,3-dihydroindol-1-yl)sulfonyl]benzoate?
The InChIKey is TYAQLQBWQQBPDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F3N2O5S/c1-16-13-17-7-2-5-12-22(17)30(16)36(33,34)19-9-6-8-18(14-19)24(32)35-15-23(31)29-21-11-4-3-10-20(21)25(26,27)28/h2-12,14,16H,13,15H2,1H3,(H,29,31).
What are the key properties of [2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 3-[(2-methyl-2,3-dihydroindol-1-yl)sulfonyl]benzoate?
[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 3-[(2-methyl-2,3-dihydroindol-1-yl)sulfonyl]benzoate has a molecular weight of 518.51 g/mol, XLogP of 4.64, 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-(trifluoromethyl)anilino]ethyl] 3-[(2-methyl-2,3-dihydroindol-1-yl)sulfonyl]benzoate is sourced from PubChem (CID 5227782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).