1-(1H-indol-3-yl)-2-(4-methylsulfonylpiperazin-1-yl)ethanone

C15H19N3O3S — CID 31872453

IUPAC1-(1H-indol-3-yl)-2-(4-methylsulfonylpiperazin-1-yl)ethanone
SMILESCS(=O)(=O)N1CCN(CC(=O)c2c[nH]c3ccccc23)CC1
InChIInChI=1S/C15H19N3O3S/c1-22(20,21)18-8-6-17(7-9-18)11-15(19)13-10-16-14-5-3-2-4-12(13)14/h2-5,10,16H,6-9,11H2,1H3
InChIKeyCAHDGAUNGPQELN-UHFFFAOYSA-N
MW321.40 g/mol
LogP0.93
Rot. Bonds4

About 1-(1H-indol-3-yl)-2-(4-methylsulfonylpiperazin-1-yl)ethanone

1-(1H-indol-3-yl)-2-(4-methylsulfonylpiperazin-1-yl)ethanone (PubChem CID 31872453) has the molecular formula C15H19N3O3S and a molecular weight of 321.40 g/mol. Its IUPAC name is 1-(1H-indol-3-yl)-2-(4-methylsulfonylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name1-(1H-indol-3-yl)-2-(4-methylsulfonylpiperazin-1-yl)ethanone
PubChem CID31872453
Molecular FormulaC15H19N3O3S
Molecular Weight321.40 g/mol
Exact Mass321.11
IUPAC Name1-(1H-indol-3-yl)-2-(4-methylsulfonylpiperazin-1-yl)ethanone
SMILESCS(=O)(=O)N1CCN(CC(=O)c2c[nH]c3ccccc23)CC1
InChIInChI=1S/C15H19N3O3S/c1-22(20,21)18-8-6-17(7-9-18)11-15(19)13-10-16-14-5-3-2-4-12(13)14/h2-5,10,16H,6-9,11H2,1H3
InChIKeyCAHDGAUNGPQELN-UHFFFAOYSA-N
XLogP0.93
TPSA73.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.40
LogP ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(1H-indol-3-yl)-2-pyrrolidin-1-ylethanone
CID 913151
1-(1H-indol-3-yl)-2-[4-[(4-methylphenyl)methylsulfonyl]piperazin-1-yl]ethanone
CID 110659796
2-[4-(3-chloro-4-methylphenyl)sulfonylpiperazin-1-yl]-1-(1H-indol-3-yl)ethanone
CID 110659793
2-[4-(5-ethylthiophen-2-yl)sulfonylpiperazin-1-yl]-1-(1H-indol-3-yl)ethanone
CID 110659791
2-[4-(4-fluoro-3-methylphenyl)sulfonylpiperazin-1-yl]-1-(1H-indol-3-yl)ethanone
CID 110659782
4-[2-(1H-indol-3-yl)-2-oxoethyl]-1-methylpiperazin-2-one
CID 64695940
2-[4-(4-fluorophenyl)piperazin-1-yl]-1-(1H-indol-3-yl)ethanone
CID 913234
3-[(4-methylsulfonylpiperazin-1-yl)methyl]-1H-indole
CID 878346
2-(3,4-dimethylpiperazin-1-yl)-1-(1H-indol-3-yl)ethanone
CID 63608717
2-[4-(cyclopentanecarbonyl)piperazin-1-yl]-1-(1H-indol-3-yl)ethanone
CID 36880743
2-[4-(2-bromobenzoyl)piperazin-1-yl]-1-(1H-indol-3-yl)ethanone
CID 110659733
2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-1-(1H-indol-3-yl)ethanone
CID 78950336

Frequently Asked Questions

What is the IUPAC name of 1-(1H-indol-3-yl)-2-(4-methylsulfonylpiperazin-1-yl)ethanone?
The IUPAC name of 1-(1H-indol-3-yl)-2-(4-methylsulfonylpiperazin-1-yl)ethanone (CID 31872453) is 1-(1H-indol-3-yl)-2-(4-methylsulfonylpiperazin-1-yl)ethanone.
What is the SMILES notation for 1-(1H-indol-3-yl)-2-(4-methylsulfonylpiperazin-1-yl)ethanone?
The canonical SMILES for 1-(1H-indol-3-yl)-2-(4-methylsulfonylpiperazin-1-yl)ethanone is CS(=O)(=O)N1CCN(CC(=O)c2c[nH]c3ccccc23)CC1.
What is the InChIKey of 1-(1H-indol-3-yl)-2-(4-methylsulfonylpiperazin-1-yl)ethanone?
The InChIKey is CAHDGAUNGPQELN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O3S/c1-22(20,21)18-8-6-17(7-9-18)11-15(19)13-10-16-14-5-3-2-4-12(13)14/h2-5,10,16H,6-9,11H2,1H3.
What are the key properties of 1-(1H-indol-3-yl)-2-(4-methylsulfonylpiperazin-1-yl)ethanone?
1-(1H-indol-3-yl)-2-(4-methylsulfonylpiperazin-1-yl)ethanone has a molecular weight of 321.40 g/mol, XLogP of 0.93, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1H-indol-3-yl)-2-(4-methylsulfonylpiperazin-1-yl)ethanone is sourced from PubChem (CID 31872453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).