[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 1-ethylindole-3-carboxylate

C19H15ClF3N3O3 — CID 46640406

IUPAC[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 1-ethylindole-3-carboxylate
SMILESCCn1cc(C(=O)OCC(=O)Nc2ncc(C(F)(F)F)cc2Cl)c2ccccc21
InChIInChI=1S/C19H15ClF3N3O3/c1-2-26-9-13(12-5-3-4-6-15(12)26)18(28)29-10-16(27)25-17-14(20)7-11(8-24-17)19(21,22)23/h3-9H,2,10H2,1H3,(H,24,25,27)
InChIKeyDOTDUZXYZMBVOW-UHFFFAOYSA-N
MW425.79 g/mol
LogP4.52
Rot. Bonds5

About [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 1-ethylindole-3-carboxylate

[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 1-ethylindole-3-carboxylate (PubChem CID 46640406) has the molecular formula C19H15ClF3N3O3 and a molecular weight of 425.79 g/mol. Its IUPAC name is [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 1-ethylindole-3-carboxylate.

Molecular Properties

Compound Name[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 1-ethylindole-3-carboxylate
PubChem CID46640406
Molecular FormulaC19H15ClF3N3O3
Molecular Weight425.79 g/mol
Exact Mass425.08
IUPAC Name[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 1-ethylindole-3-carboxylate
SMILESCCn1cc(C(=O)OCC(=O)Nc2ncc(C(F)(F)F)cc2Cl)c2ccccc21
InChIInChI=1S/C19H15ClF3N3O3/c1-2-26-9-13(12-5-3-4-6-15(12)26)18(28)29-10-16(27)25-17-14(20)7-11(8-24-17)19(21,22)23/h3-9H,2,10H2,1H3,(H,24,25,27)
InChIKeyDOTDUZXYZMBVOW-UHFFFAOYSA-N
XLogP4.52
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.79
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 2-(benzimidazol-1-yl)acetate
CID 4829933
[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] pyridine-2-carboxylate
CID 2376998
[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 2-(3,4-dimethoxyphenyl)quinoline-4-carboxylate
CID 2351252
[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 3-bromo-1H-indole-2-carboxylate
CID 46459833
[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 2,4-dimethoxybenzoate
CID 2407087
[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 2-[2-(trifluoromethyl)benzimidazol-1-yl]acetate
CID 4235992
[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 3-fluorobenzoate
CID 2385544
[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 2-methylpropanoate
CID 2404388
[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 4-cyanobenzoate
CID 4102499
[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 1-benzyl-3,5-dimethylpyrazole-4-carboxylate
CID 35986875
[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] pentanoate
CID 2405035
[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] (2S)-2-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate
CID 2386396

Frequently Asked Questions

What is the IUPAC name of [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 1-ethylindole-3-carboxylate?
The IUPAC name of [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 1-ethylindole-3-carboxylate (CID 46640406) is [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 1-ethylindole-3-carboxylate.
What is the SMILES notation for [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 1-ethylindole-3-carboxylate?
The canonical SMILES for [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 1-ethylindole-3-carboxylate is CCn1cc(C(=O)OCC(=O)Nc2ncc(C(F)(F)F)cc2Cl)c2ccccc21.
What is the InChIKey of [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 1-ethylindole-3-carboxylate?
The InChIKey is DOTDUZXYZMBVOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClF3N3O3/c1-2-26-9-13(12-5-3-4-6-15(12)26)18(28)29-10-16(27)25-17-14(20)7-11(8-24-17)19(21,22)23/h3-9H,2,10H2,1H3,(H,24,25,27).
What are the key properties of [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 1-ethylindole-3-carboxylate?
[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 1-ethylindole-3-carboxylate has a molecular weight of 425.79 g/mol, XLogP of 4.52, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 1-ethylindole-3-carboxylate is sourced from PubChem (CID 46640406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).