1-(2,3-dihydroindol-1-yl)-2-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethanone

C21H22F3N3O3S — CID 4818752

IUPAC1-(2,3-dihydroindol-1-yl)-2-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethanone
SMILESO=C(CN1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1)N1CCc2ccccc21
InChIInChI=1S/C21H22F3N3O3S/c22-21(23,24)17-6-2-4-8-19(17)31(29,30)26-13-11-25(12-14-26)15-20(28)27-10-9-16-5-1-3-7-18(16)27/h1-8H,9-15H2
InChIKeyLYZKYHOPHNHWDO-UHFFFAOYSA-N
MW453.49 g/mol
LogP2.60
Rot. Bonds4

About 1-(2,3-dihydroindol-1-yl)-2-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethanone

1-(2,3-dihydroindol-1-yl)-2-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethanone (PubChem CID 4818752) has the molecular formula C21H22F3N3O3S and a molecular weight of 453.49 g/mol. Its IUPAC name is 1-(2,3-dihydroindol-1-yl)-2-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-(2,3-dihydroindol-1-yl)-2-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethanone
PubChem CID4818752
Molecular FormulaC21H22F3N3O3S
Molecular Weight453.49 g/mol
Exact Mass453.13
IUPAC Name1-(2,3-dihydroindol-1-yl)-2-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethanone
SMILESO=C(CN1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1)N1CCc2ccccc21
InChIInChI=1S/C21H22F3N3O3S/c22-21(23,24)17-6-2-4-8-19(17)31(29,30)26-13-11-25(12-14-26)15-20(28)27-10-9-16-5-1-3-7-18(16)27/h1-8H,9-15H2
InChIKeyLYZKYHOPHNHWDO-UHFFFAOYSA-N
XLogP2.60
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.49
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2,3-dihydroindol-1-yl)-2-(4-pyridin-3-ylsulfonylpiperazin-1-yl)ethanone
CID 39010181
2-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone
CID 31345891
N-[(2R)-3-methylbutan-2-yl]-2-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]acetamide
CID 8553864
1-(3,4-dihydro-2H-quinolin-1-yl)-2-(4-methylpiperazin-1-yl)ethanone
CID 858988
N-[2-(trifluoromethyl)phenyl]-2-[4-[2-(trifluoromethyl)phenyl]sulfonyl-1,4-diazepan-1-yl]acetamide
CID 3722785
1-(thiophen-2-ylmethyl)-4-[2-(trifluoromethyl)phenyl]sulfonylpiperazine
CID 30990917
1-(3,4-dihydro-2H-quinolin-1-yl)-2-(4-ethylpiperazin-1-yl)ethanone
CID 78789991
2,3-dihydroindol-1-yl-(2-piperidin-1-ylsulfonylphenyl)methanone
CID 31289185
1-(2,3-dihydroindol-1-yl)-2-(3-hydroxyazetidin-1-yl)ethanone
CID 63282171
[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 2-(trifluoromethyl)benzoate
CID 2419372
2-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-1-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)ethanone
CID 42913685
1-(azocan-1-yl)-2-[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]ethanone
CID 8693911

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydroindol-1-yl)-2-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethanone?
The IUPAC name of 1-(2,3-dihydroindol-1-yl)-2-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethanone (CID 4818752) is 1-(2,3-dihydroindol-1-yl)-2-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethanone.
What is the SMILES notation for 1-(2,3-dihydroindol-1-yl)-2-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethanone?
The canonical SMILES for 1-(2,3-dihydroindol-1-yl)-2-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethanone is O=C(CN1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1)N1CCc2ccccc21.
What is the InChIKey of 1-(2,3-dihydroindol-1-yl)-2-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethanone?
The InChIKey is LYZKYHOPHNHWDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3N3O3S/c22-21(23,24)17-6-2-4-8-19(17)31(29,30)26-13-11-25(12-14-26)15-20(28)27-10-9-16-5-1-3-7-18(16)27/h1-8H,9-15H2.
What are the key properties of 1-(2,3-dihydroindol-1-yl)-2-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethanone?
1-(2,3-dihydroindol-1-yl)-2-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethanone has a molecular weight of 453.49 g/mol, XLogP of 2.60, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydroindol-1-yl)-2-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethanone is sourced from PubChem (CID 4818752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).