[2-(1H-indol-3-yl)-2-oxoethyl] 2-[2-nitro-4-(trifluoromethyl)anilino]acetate

C19H14F3N3O5 — CID 3450331

IUPAC[2-(1H-indol-3-yl)-2-oxoethyl] 2-[2-nitro-4-(trifluoromethyl)anilino]acetate
SMILESO=C(CNc1ccc(C(F)(F)F)cc1[N+](=O)[O-])OCC(=O)c1c[nH]c2ccccc12
InChIInChI=1S/C19H14F3N3O5/c20-19(21,22)11-5-6-15(16(7-11)25(28)29)24-9-18(27)30-10-17(26)13-8-23-14-4-2-1-3-12(13)14/h1-8,23-24H,9-10H2
InChIKeyNBTGYBHFZRTDFY-UHFFFAOYSA-N
MW421.33 g/mol
LogP3.93
Rot. Bonds7

About [2-(1H-indol-3-yl)-2-oxoethyl] 2-[2-nitro-4-(trifluoromethyl)anilino]acetate

[2-(1H-indol-3-yl)-2-oxoethyl] 2-[2-nitro-4-(trifluoromethyl)anilino]acetate (PubChem CID 3450331) has the molecular formula C19H14F3N3O5 and a molecular weight of 421.33 g/mol. Its IUPAC name is [2-(1H-indol-3-yl)-2-oxoethyl] 2-[2-nitro-4-(trifluoromethyl)anilino]acetate.

Molecular Properties

Compound Name[2-(1H-indol-3-yl)-2-oxoethyl] 2-[2-nitro-4-(trifluoromethyl)anilino]acetate
PubChem CID3450331
Molecular FormulaC19H14F3N3O5
Molecular Weight421.33 g/mol
Exact Mass421.09
IUPAC Name[2-(1H-indol-3-yl)-2-oxoethyl] 2-[2-nitro-4-(trifluoromethyl)anilino]acetate
SMILESO=C(CNc1ccc(C(F)(F)F)cc1[N+](=O)[O-])OCC(=O)c1c[nH]c2ccccc12
InChIInChI=1S/C19H14F3N3O5/c20-19(21,22)11-5-6-15(16(7-11)25(28)29)24-9-18(27)30-10-17(26)13-8-23-14-4-2-1-3-12(13)14/h1-8,23-24H,9-10H2
InChIKeyNBTGYBHFZRTDFY-UHFFFAOYSA-N
XLogP3.93
TPSA114.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.33
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[2-(4-bromophenyl)-2-oxoethyl] 2-[2-nitro-4-(trifluoromethyl)anilino]acetate
CID 4673786
[2-(1H-indol-3-yl)-2-oxoethyl] 2-[(4-chloro-3-nitrobenzoyl)amino]acetate
CID 4856745
methyl 2-[2-nitro-4-(trifluoromethyl)anilino]acetate
CID 2914645
[2-oxo-2-(2-oxoimidazolidin-1-yl)ethyl] 2-[2-nitro-4-(trifluoromethyl)anilino]acetate
CID 7175615
(3-amino-3-oxopropyl) 2-[2-nitro-4-(trifluoromethyl)anilino]acetate
CID 18284930
[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 2-[2-nitro-4-(trifluoromethyl)anilino]acetate
CID 4885391
3-(2-oxo-3H-benzimidazol-1-yl)propyl 2-[2-nitro-4-(trifluoromethyl)anilino]acetate
CID 16502381
3-(1H-indol-3-yl)-2-[2-nitro-4-(trifluoromethyl)anilino]propanoic acid;hydrochloride
CID 75063403
[2-(1-adamantylamino)-2-oxoethyl] 2-[2-nitro-4-(trifluoromethyl)anilino]acetate
CID 4299354
1-(4-fluorophenyl)-2-[2-nitro-4-(trifluoromethyl)anilino]ethanone
CID 110823614
[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] 2-[2-nitro-4-(trifluoromethyl)anilino]acetate
CID 16591950
[2-[(2R)-2-ethylpiperidin-1-yl]-2-oxoethyl] 2-[2-nitro-4-(trifluoromethyl)anilino]acetate
CID 7148792

Frequently Asked Questions

What is the IUPAC name of [2-(1H-indol-3-yl)-2-oxoethyl] 2-[2-nitro-4-(trifluoromethyl)anilino]acetate?
The IUPAC name of [2-(1H-indol-3-yl)-2-oxoethyl] 2-[2-nitro-4-(trifluoromethyl)anilino]acetate (CID 3450331) is [2-(1H-indol-3-yl)-2-oxoethyl] 2-[2-nitro-4-(trifluoromethyl)anilino]acetate.
What is the SMILES notation for [2-(1H-indol-3-yl)-2-oxoethyl] 2-[2-nitro-4-(trifluoromethyl)anilino]acetate?
The canonical SMILES for [2-(1H-indol-3-yl)-2-oxoethyl] 2-[2-nitro-4-(trifluoromethyl)anilino]acetate is O=C(CNc1ccc(C(F)(F)F)cc1[N+](=O)[O-])OCC(=O)c1c[nH]c2ccccc12.
What is the InChIKey of [2-(1H-indol-3-yl)-2-oxoethyl] 2-[2-nitro-4-(trifluoromethyl)anilino]acetate?
The InChIKey is NBTGYBHFZRTDFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F3N3O5/c20-19(21,22)11-5-6-15(16(7-11)25(28)29)24-9-18(27)30-10-17(26)13-8-23-14-4-2-1-3-12(13)14/h1-8,23-24H,9-10H2.
What are the key properties of [2-(1H-indol-3-yl)-2-oxoethyl] 2-[2-nitro-4-(trifluoromethyl)anilino]acetate?
[2-(1H-indol-3-yl)-2-oxoethyl] 2-[2-nitro-4-(trifluoromethyl)anilino]acetate has a molecular weight of 421.33 g/mol, XLogP of 3.93, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1H-indol-3-yl)-2-oxoethyl] 2-[2-nitro-4-(trifluoromethyl)anilino]acetate is sourced from PubChem (CID 3450331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).