[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate

C23H17ClF3N3O5S — CID 2360242

IUPAC[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate
SMILESO=C(COC(=O)c1cccc(S(=O)(=O)N2CCc3ccccc32)c1)Nc1ncc(C(F)(F)F)cc1Cl
InChIInChI=1S/C23H17ClF3N3O5S/c24-18-11-16(23(25,26)27)12-28-21(18)29-20(31)13-35-22(32)15-5-3-6-17(10-15)36(33,34)30-9-8-14-4-1-2-7-19(14)30/h1-7,10-12H,8-9,13H2,(H,28,29,31)
InChIKeyQVZLJRBNFCILIW-UHFFFAOYSA-N
MW539.92 g/mol
LogP4.30
Rot. Bonds6

About [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate

[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate (PubChem CID 2360242) has the molecular formula C23H17ClF3N3O5S and a molecular weight of 539.92 g/mol. Its IUPAC name is [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate.

Molecular Properties

Compound Name[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate
PubChem CID2360242
Molecular FormulaC23H17ClF3N3O5S
Molecular Weight539.92 g/mol
Exact Mass539.05
IUPAC Name[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate
SMILESO=C(COC(=O)c1cccc(S(=O)(=O)N2CCc3ccccc32)c1)Nc1ncc(C(F)(F)F)cc1Cl
InChIInChI=1S/C23H17ClF3N3O5S/c24-18-11-16(23(25,26)27)12-28-21(18)29-20(31)13-35-22(32)15-5-3-6-17(10-15)36(33,34)30-9-8-14-4-1-2-7-19(14)30/h1-7,10-12H,8-9,13H2,(H,28,29,31)
InChIKeyQVZLJRBNFCILIW-UHFFFAOYSA-N
XLogP4.30
TPSA105.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.92
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate?
The IUPAC name of [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate (CID 2360242) is [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate.
What is the SMILES notation for [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate?
The canonical SMILES for [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate is O=C(COC(=O)c1cccc(S(=O)(=O)N2CCc3ccccc32)c1)Nc1ncc(C(F)(F)F)cc1Cl.
What is the InChIKey of [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate?
The InChIKey is QVZLJRBNFCILIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17ClF3N3O5S/c24-18-11-16(23(25,26)27)12-28-21(18)29-20(31)13-35-22(32)15-5-3-6-17(10-15)36(33,34)30-9-8-14-4-1-2-7-19(14)30/h1-7,10-12H,8-9,13H2,(H,28,29,31).
What are the key properties of [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate?
[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate has a molecular weight of 539.92 g/mol, XLogP of 4.30, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate is sourced from PubChem (CID 2360242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).