3-[[2-methyl-1-(2,2,2-trifluoroacetyl)-2,3-dihydroindol-5-yl]sulfonyl]-5-phenyl-1H-imidazol-2-one

C20H16F3N3O4S — CID 142627111

IUPAC3-[[2-methyl-1-(2,2,2-trifluoroacetyl)-2,3-dihydroindol-5-yl]sulfonyl]-5-phenyl-1H-imidazol-2-one
SMILESCC1Cc2cc(S(=O)(=O)n3cc(-c4ccccc4)[nH]c3=O)ccc2N1C(=O)C(F)(F)F
InChIInChI=1S/C20H16F3N3O4S/c1-12-9-14-10-15(7-8-17(14)26(12)18(27)20(21,22)23)31(29,30)25-11-16(24-19(25)28)13-5-3-2-4-6-13/h2-8,10-12H,9H2,1H3,(H,24,28)
InChIKeyHFJRZQLYCRPIKK-UHFFFAOYSA-N
MW451.43 g/mol
LogP2.92
Rot. Bonds3

About 3-[[2-methyl-1-(2,2,2-trifluoroacetyl)-2,3-dihydroindol-5-yl]sulfonyl]-5-phenyl-1H-imidazol-2-one

3-[[2-methyl-1-(2,2,2-trifluoroacetyl)-2,3-dihydroindol-5-yl]sulfonyl]-5-phenyl-1H-imidazol-2-one (PubChem CID 142627111) has the molecular formula C20H16F3N3O4S and a molecular weight of 451.43 g/mol. Its IUPAC name is 3-[[2-methyl-1-(2,2,2-trifluoroacetyl)-2,3-dihydroindol-5-yl]sulfonyl]-5-phenyl-1H-imidazol-2-one.

Molecular Properties

Compound Name3-[[2-methyl-1-(2,2,2-trifluoroacetyl)-2,3-dihydroindol-5-yl]sulfonyl]-5-phenyl-1H-imidazol-2-one
PubChem CID142627111
Molecular FormulaC20H16F3N3O4S
Molecular Weight451.43 g/mol
Exact Mass451.08
IUPAC Name3-[[2-methyl-1-(2,2,2-trifluoroacetyl)-2,3-dihydroindol-5-yl]sulfonyl]-5-phenyl-1H-imidazol-2-one
SMILESCC1Cc2cc(S(=O)(=O)n3cc(-c4ccccc4)[nH]c3=O)ccc2N1C(=O)C(F)(F)F
InChIInChI=1S/C20H16F3N3O4S/c1-12-9-14-10-15(7-8-17(14)26(12)18(27)20(21,22)23)31(29,30)25-11-16(24-19(25)28)13-5-3-2-4-6-13/h2-8,10-12H,9H2,1H3,(H,24,28)
InChIKeyHFJRZQLYCRPIKK-UHFFFAOYSA-N
XLogP2.92
TPSA92.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.43
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[[1-(4-aminobenzoyl)-2-methyl-2,3-dihydroindol-5-yl]sulfonyl]-5-phenyl-1H-imidazol-2-one
CID 21224945
2,2,2-trifluoro-1-[2-methyl-5-[4-(6-phenylpyrimidin-4-yl)piperazin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]ethanone
CID 90517109
ethyl 5-[(2-oxo-5-phenyl-1H-imidazol-3-yl)sulfonyl]-2,3-dihydroindole-1-carboxylate
CID 11732410
5-[(2-oxo-5-phenyl-1H-imidazol-3-yl)sulfonyl]-N-propan-2-yl-2,3-dihydroindole-1-carboxamide
CID 21224933
1-[5-[4-[6-(3,4-dimethylphenyl)pyridazin-3-yl]piperazin-1-yl]sulfonyl-2-methyl-2,3-dihydroindol-1-yl]-2,2,2-trifluoroethanone
CID 121060801
1-[2-methyl-5-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]-2,3-dihydroindol-1-yl]ethanone
CID 20853150
2-bromo-1-[2-methyl-1-(2,2,2-trifluoroacetyl)-2,3-dihydroindol-5-yl]propan-1-one
CID 82258686
1-[5-(2-chloroethyl)-2-methyl-2,3-dihydroindol-1-yl]-2,2,2-trifluoroethanone
CID 82260529
(2S)-2-methyl-1-(2-phenylphenyl)sulfonyl-2,3-dihydroindole-5-sulfonamide
CID 39977365
1-[5-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-2-methyl-2,3-dihydroindol-1-yl]ethanone
CID 20909681
1-[5-[(3R)-3-aminopyrrolidin-1-yl]sulfonyl-2-methyl-2,3-dihydroindol-1-yl]ethanone
CID 119962803
(2R)-1-acetyl-N-benzyl-2-methyl-2,3-dihydroindole-5-sulfonamide
CID 41098800

Frequently Asked Questions

What is the IUPAC name of 3-[[2-methyl-1-(2,2,2-trifluoroacetyl)-2,3-dihydroindol-5-yl]sulfonyl]-5-phenyl-1H-imidazol-2-one?
The IUPAC name of 3-[[2-methyl-1-(2,2,2-trifluoroacetyl)-2,3-dihydroindol-5-yl]sulfonyl]-5-phenyl-1H-imidazol-2-one (CID 142627111) is 3-[[2-methyl-1-(2,2,2-trifluoroacetyl)-2,3-dihydroindol-5-yl]sulfonyl]-5-phenyl-1H-imidazol-2-one.
What is the SMILES notation for 3-[[2-methyl-1-(2,2,2-trifluoroacetyl)-2,3-dihydroindol-5-yl]sulfonyl]-5-phenyl-1H-imidazol-2-one?
The canonical SMILES for 3-[[2-methyl-1-(2,2,2-trifluoroacetyl)-2,3-dihydroindol-5-yl]sulfonyl]-5-phenyl-1H-imidazol-2-one is CC1Cc2cc(S(=O)(=O)n3cc(-c4ccccc4)[nH]c3=O)ccc2N1C(=O)C(F)(F)F.
What is the InChIKey of 3-[[2-methyl-1-(2,2,2-trifluoroacetyl)-2,3-dihydroindol-5-yl]sulfonyl]-5-phenyl-1H-imidazol-2-one?
The InChIKey is HFJRZQLYCRPIKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F3N3O4S/c1-12-9-14-10-15(7-8-17(14)26(12)18(27)20(21,22)23)31(29,30)25-11-16(24-19(25)28)13-5-3-2-4-6-13/h2-8,10-12H,9H2,1H3,(H,24,28).
What are the key properties of 3-[[2-methyl-1-(2,2,2-trifluoroacetyl)-2,3-dihydroindol-5-yl]sulfonyl]-5-phenyl-1H-imidazol-2-one?
3-[[2-methyl-1-(2,2,2-trifluoroacetyl)-2,3-dihydroindol-5-yl]sulfonyl]-5-phenyl-1H-imidazol-2-one has a molecular weight of 451.43 g/mol, XLogP of 2.92, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-methyl-1-(2,2,2-trifluoroacetyl)-2,3-dihydroindol-5-yl]sulfonyl]-5-phenyl-1H-imidazol-2-one is sourced from PubChem (CID 142627111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).