1-[5-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]-2,2,2-trifluoroethanone

C21H21ClF3N3O3S — CID 129193717

IUPAC1-[5-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]-2,2,2-trifluoroethanone
SMILESO=C(N1CCc2cc(S(=O)(=O)N3CCN(Cc4ccccc4Cl)CC3)ccc21)C(F)(F)F
InChIInChI=1S/C21H21ClF3N3O3S/c22-18-4-2-1-3-16(18)14-26-9-11-27(12-10-26)32(30,31)17-5-6-19-15(13-17)7-8-28(19)20(29)21(23,24)25/h1-6,13H,7-12,14H2
InChIKeyRYBDRZPSAPIXST-UHFFFAOYSA-N
MW487.93 g/mol
LogP3.30
Rot. Bonds4

About 1-[5-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]-2,2,2-trifluoroethanone

1-[5-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]-2,2,2-trifluoroethanone (PubChem CID 129193717) has the molecular formula C21H21ClF3N3O3S and a molecular weight of 487.93 g/mol. Its IUPAC name is 1-[5-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-[5-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]-2,2,2-trifluoroethanone
PubChem CID129193717
Molecular FormulaC21H21ClF3N3O3S
Molecular Weight487.93 g/mol
Exact Mass487.09
IUPAC Name1-[5-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]-2,2,2-trifluoroethanone
SMILESO=C(N1CCc2cc(S(=O)(=O)N3CCN(Cc4ccccc4Cl)CC3)ccc21)C(F)(F)F
InChIInChI=1S/C21H21ClF3N3O3S/c22-18-4-2-1-3-16(18)14-26-9-11-27(12-10-26)32(30,31)17-5-6-19-15(13-17)7-8-28(19)20(29)21(23,24)25/h1-6,13H,7-12,14H2
InChIKeyRYBDRZPSAPIXST-UHFFFAOYSA-N
XLogP3.30
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.93
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(2-chlorophenyl)methyl]-4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazine
CID 157156658
1-[5-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]ethanone
CID 55435701
1-(4-chloro-3-methylphenyl)sulfonyl-4-[(2-chlorophenyl)methyl]piperazine
CID 113074122
1-(2,2,2-trifluoroacetyl)-2,3-dihydroindole-5-sulfonamide
CID 57047254
1-[(2-chlorophenyl)methyl]-4-(4-fluorophenyl)sulfonylpiperazine;oxalic acid
CID 126477381
1-[5-[4-(6,7-dihydro-5H-cyclopenta[c]pyridazin-3-yl)piperazin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]-2,2,2-trifluoroethanone
CID 122281664
1-[7-[4-(2-chlorophenyl)piperazin-1-yl]sulfonyl-3,4-dihydro-1H-isoquinolin-2-yl]-2,2,2-trifluoroethanone
CID 5186172
1-[(2-chlorophenyl)methyl]-4-(3,4-dimethoxyphenyl)sulfonylpiperazine
CID 9435627
1-[4-[(1-acetyl-2,3-dihydroindol-5-yl)sulfonyl]piperazin-1-yl]propan-2-one
CID 110665636
1-(azepan-1-yl)-4-[5-(4-ethylpiperazin-1-yl)sulfonyl-2,3-dihydroindol-1-yl]butane-1,4-dione
CID 53025637
(2-fluorophenyl)-(5-pyrrolidin-1-ylsulfonyl-2,3-dihydroindol-1-yl)methanone
CID 17421426
1-[(2-chlorophenyl)methyl]-4-(4-nitrophenyl)sulfonylpiperazine;oxalic acid
CID 90483801

Frequently Asked Questions

What is the IUPAC name of 1-[5-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]-2,2,2-trifluoroethanone?
The IUPAC name of 1-[5-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]-2,2,2-trifluoroethanone (CID 129193717) is 1-[5-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-[5-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]-2,2,2-trifluoroethanone?
The canonical SMILES for 1-[5-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]-2,2,2-trifluoroethanone is O=C(N1CCc2cc(S(=O)(=O)N3CCN(Cc4ccccc4Cl)CC3)ccc21)C(F)(F)F.
What is the InChIKey of 1-[5-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]-2,2,2-trifluoroethanone?
The InChIKey is RYBDRZPSAPIXST-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClF3N3O3S/c22-18-4-2-1-3-16(18)14-26-9-11-27(12-10-26)32(30,31)17-5-6-19-15(13-17)7-8-28(19)20(29)21(23,24)25/h1-6,13H,7-12,14H2.
What are the key properties of 1-[5-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]-2,2,2-trifluoroethanone?
1-[5-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]-2,2,2-trifluoroethanone has a molecular weight of 487.93 g/mol, XLogP of 3.30, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]-2,2,2-trifluoroethanone is sourced from PubChem (CID 129193717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).