[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 4-(1H-indol-3-yl)butanoate

C21H19F3N2O4 — CID 3422352

IUPAC[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 4-(1H-indol-3-yl)butanoate
SMILESO=C(COC(=O)CCCc1c[nH]c2ccccc12)Nc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C21H19F3N2O4/c22-21(23,24)30-16-10-8-15(9-11-16)26-19(27)13-29-20(28)7-3-4-14-12-25-18-6-2-1-5-17(14)18/h1-2,5-6,8-12,25H,3-4,7,13H2,(H,26,27)
InChIKeyKEAJFHLEMBXZAI-UHFFFAOYSA-N
MW420.39 g/mol
LogP4.57
Rot. Bonds8

About [2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 4-(1H-indol-3-yl)butanoate

[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 4-(1H-indol-3-yl)butanoate (PubChem CID 3422352) has the molecular formula C21H19F3N2O4 and a molecular weight of 420.39 g/mol. Its IUPAC name is [2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 4-(1H-indol-3-yl)butanoate.

Molecular Properties

Compound Name[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 4-(1H-indol-3-yl)butanoate
PubChem CID3422352
Molecular FormulaC21H19F3N2O4
Molecular Weight420.39 g/mol
Exact Mass420.13
IUPAC Name[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 4-(1H-indol-3-yl)butanoate
SMILESO=C(COC(=O)CCCc1c[nH]c2ccccc12)Nc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C21H19F3N2O4/c22-21(23,24)30-16-10-8-15(9-11-16)26-19(27)13-29-20(28)7-3-4-14-12-25-18-6-2-1-5-17(14)18/h1-2,5-6,8-12,25H,3-4,7,13H2,(H,26,27)
InChIKeyKEAJFHLEMBXZAI-UHFFFAOYSA-N
XLogP4.57
TPSA80.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.39
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(4-bromoanilino)-2-oxoethyl] 4-(1H-indol-3-yl)butanoate
CID 2346960
[2-[[2-(4-fluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] 4-(1H-indol-3-yl)butanoate
CID 7958788
[2-oxo-2-(4-phenoxyanilino)ethyl] 2-(1H-indol-3-yl)acetate
CID 2383248
[2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 4-(1H-indol-3-yl)butanoate
CID 3466993
[2-(2,6-dichloroanilino)-2-oxoethyl] 4-(1H-indol-3-yl)butanoate
CID 4175915
[2-(naphthalen-2-ylamino)-2-oxoethyl] 3-(1H-indol-3-yl)propanoate
CID 2095378
(2-anilino-2-oxoethyl) 2-(1H-indol-3-yl)acetate
CID 2389061
[2-(3-methylsulfanylanilino)-2-oxoethyl] 4-(1H-indol-3-yl)butanoate
CID 7662689
[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] 4-(1H-indol-3-yl)butanoate
CID 2475685
[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 3-phenylpropanoate
CID 7958308
ethyl 2-[[2-[4-(1H-indol-3-yl)butanoyloxy]acetyl]amino]benzoate
CID 7662484
[2-(2,4-dimethoxyanilino)-2-oxoethyl] 4-(1H-indol-3-yl)butanoate
CID 7958497

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 4-(1H-indol-3-yl)butanoate?
The IUPAC name of [2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 4-(1H-indol-3-yl)butanoate (CID 3422352) is [2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 4-(1H-indol-3-yl)butanoate.
What is the SMILES notation for [2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 4-(1H-indol-3-yl)butanoate?
The canonical SMILES for [2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 4-(1H-indol-3-yl)butanoate is O=C(COC(=O)CCCc1c[nH]c2ccccc12)Nc1ccc(OC(F)(F)F)cc1.
What is the InChIKey of [2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 4-(1H-indol-3-yl)butanoate?
The InChIKey is KEAJFHLEMBXZAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N2O4/c22-21(23,24)30-16-10-8-15(9-11-16)26-19(27)13-29-20(28)7-3-4-14-12-25-18-6-2-1-5-17(14)18/h1-2,5-6,8-12,25H,3-4,7,13H2,(H,26,27).
What are the key properties of [2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 4-(1H-indol-3-yl)butanoate?
[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 4-(1H-indol-3-yl)butanoate has a molecular weight of 420.39 g/mol, XLogP of 4.57, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 4-(1H-indol-3-yl)butanoate is sourced from PubChem (CID 3422352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).