[4-[2-oxo-3-(3,3,4,4-tetrafluoropyrrolidin-1-yl)-7-(trifluoromethyl)-1H-indol-3-yl]phenyl] acetate

C21H15F7N2O3 — CID 178162018

IUPAC[4-[2-oxo-3-(3,3,4,4-tetrafluoropyrrolidin-1-yl)-7-(trifluoromethyl)-1H-indol-3-yl]phenyl] acetate
SMILESCC(=O)Oc1ccc(C2(N3CC(F)(F)C(F)(F)C3)C(=O)Nc3c(C(F)(F)F)cccc32)cc1
InChIInChI=1S/C21H15F7N2O3/c1-11(31)33-13-7-5-12(6-8-13)20(30-9-18(22,23)19(24,25)10-30)14-3-2-4-15(21(26,27)28)16(14)29-17(20)32/h2-8H,9-10H2,1H3,(H,29,32)
InChIKeyHTHBEUYQYJGSKY-UHFFFAOYSA-N
MW476.35 g/mol
LogP4.41
Rot. Bonds3

About [4-[2-oxo-3-(3,3,4,4-tetrafluoropyrrolidin-1-yl)-7-(trifluoromethyl)-1H-indol-3-yl]phenyl] acetate

[4-[2-oxo-3-(3,3,4,4-tetrafluoropyrrolidin-1-yl)-7-(trifluoromethyl)-1H-indol-3-yl]phenyl] acetate (PubChem CID 178162018) has the molecular formula C21H15F7N2O3 and a molecular weight of 476.35 g/mol. Its IUPAC name is [4-[2-oxo-3-(3,3,4,4-tetrafluoropyrrolidin-1-yl)-7-(trifluoromethyl)-1H-indol-3-yl]phenyl] acetate.

Molecular Properties

Compound Name[4-[2-oxo-3-(3,3,4,4-tetrafluoropyrrolidin-1-yl)-7-(trifluoromethyl)-1H-indol-3-yl]phenyl] acetate
PubChem CID178162018
Molecular FormulaC21H15F7N2O3
Molecular Weight476.35 g/mol
Exact Mass476.10
IUPAC Name[4-[2-oxo-3-(3,3,4,4-tetrafluoropyrrolidin-1-yl)-7-(trifluoromethyl)-1H-indol-3-yl]phenyl] acetate
SMILESCC(=O)Oc1ccc(C2(N3CC(F)(F)C(F)(F)C3)C(=O)Nc3c(C(F)(F)F)cccc32)cc1
InChIInChI=1S/C21H15F7N2O3/c1-11(31)33-13-7-5-12(6-8-13)20(30-9-18(22,23)19(24,25)10-30)14-3-2-4-15(21(26,27)28)16(14)29-17(20)32/h2-8H,9-10H2,1H3,(H,29,32)
InChIKeyHTHBEUYQYJGSKY-UHFFFAOYSA-N
XLogP4.41
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.35
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

3-(4-hydroxyphenyl)-3-(3,3,4,4-tetrafluoropyrrolidin-1-yl)-1H-indol-2-one
CID 178162009
3-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-3-hydroxy-7-(trifluoromethyl)-1H-indol-2-one
CID 169099340
N-tert-butyl-2-oxo-3-(2-oxoazetidin-1-yl)-7-(trifluoromethyl)-1H-indole-3-carboxamide
CID 164610492
7'-(trifluoromethyl)spiro[1,3-dithiolane-2,3'-1H-indole]-2'-one
CID 2221771
3-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl)-3-(4-hydroxyphenyl)-7-(trifluoromethyl)-1H-indol-2-one
CID 172554047
3-butyl-3-ethyl-7-(trifluoromethyl)-1H-indol-2-one
CID 106702215
3-(4-hydroxyphenyl)-3-piperidin-4-yl-7-(trifluoromethyl)-1H-indol-2-one
CID 178162006
3-(4-hydroxyphenyl)-3-pentyl-7-(trifluoromethyl)-1H-indol-2-one
CID 178161957
[4-(3-methyl-2,5-dioxopyrrolidin-3-yl)phenyl] acetate
CID 6429786
(3S)-3-(4-hydroxyphenyl)-3-[1-methyl-4-(trifluoromethoxy)cyclohexa-2,4-dien-1-yl]-7-(trifluoromethyl)-1H-indol-2-one
CID 166727499
3-(2-cyclopropylethynyl)-3-(4-hydroxyphenyl)-7-(trifluoromethyl)-1H-indol-2-one
CID 172554055
3,3-dimethyl-6-(trifluoromethyl)-2,5-dihydro-1H-1,5-benzodiazepin-4-one
CID 115098409

Frequently Asked Questions

What is the IUPAC name of [4-[2-oxo-3-(3,3,4,4-tetrafluoropyrrolidin-1-yl)-7-(trifluoromethyl)-1H-indol-3-yl]phenyl] acetate?
The IUPAC name of [4-[2-oxo-3-(3,3,4,4-tetrafluoropyrrolidin-1-yl)-7-(trifluoromethyl)-1H-indol-3-yl]phenyl] acetate (CID 178162018) is [4-[2-oxo-3-(3,3,4,4-tetrafluoropyrrolidin-1-yl)-7-(trifluoromethyl)-1H-indol-3-yl]phenyl] acetate.
What is the SMILES notation for [4-[2-oxo-3-(3,3,4,4-tetrafluoropyrrolidin-1-yl)-7-(trifluoromethyl)-1H-indol-3-yl]phenyl] acetate?
The canonical SMILES for [4-[2-oxo-3-(3,3,4,4-tetrafluoropyrrolidin-1-yl)-7-(trifluoromethyl)-1H-indol-3-yl]phenyl] acetate is CC(=O)Oc1ccc(C2(N3CC(F)(F)C(F)(F)C3)C(=O)Nc3c(C(F)(F)F)cccc32)cc1.
What is the InChIKey of [4-[2-oxo-3-(3,3,4,4-tetrafluoropyrrolidin-1-yl)-7-(trifluoromethyl)-1H-indol-3-yl]phenyl] acetate?
The InChIKey is HTHBEUYQYJGSKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F7N2O3/c1-11(31)33-13-7-5-12(6-8-13)20(30-9-18(22,23)19(24,25)10-30)14-3-2-4-15(21(26,27)28)16(14)29-17(20)32/h2-8H,9-10H2,1H3,(H,29,32).
What are the key properties of [4-[2-oxo-3-(3,3,4,4-tetrafluoropyrrolidin-1-yl)-7-(trifluoromethyl)-1H-indol-3-yl]phenyl] acetate?
[4-[2-oxo-3-(3,3,4,4-tetrafluoropyrrolidin-1-yl)-7-(trifluoromethyl)-1H-indol-3-yl]phenyl] acetate has a molecular weight of 476.35 g/mol, XLogP of 4.41, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-oxo-3-(3,3,4,4-tetrafluoropyrrolidin-1-yl)-7-(trifluoromethyl)-1H-indol-3-yl]phenyl] acetate is sourced from PubChem (CID 178162018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).