1-(1H-indol-3-yl)-2-[4-[(4-methylphenyl)methylsulfonyl]piperazin-1-yl]ethanone

C22H25N3O3S — CID 110659796

IUPAC1-(1H-indol-3-yl)-2-[4-[(4-methylphenyl)methylsulfonyl]piperazin-1-yl]ethanone
SMILESCc1ccc(CS(=O)(=O)N2CCN(CC(=O)c3c[nH]c4ccccc34)CC2)cc1
InChIInChI=1S/C22H25N3O3S/c1-17-6-8-18(9-7-17)16-29(27,28)25-12-10-24(11-13-25)15-22(26)20-14-23-21-5-3-2-4-19(20)21/h2-9,14,23H,10-13,15-16H2,1H3
InChIKeyFQSRSWAWMUQXNX-UHFFFAOYSA-N
MW411.53 g/mol
LogP2.81
Rot. Bonds6

About 1-(1H-indol-3-yl)-2-[4-[(4-methylphenyl)methylsulfonyl]piperazin-1-yl]ethanone

1-(1H-indol-3-yl)-2-[4-[(4-methylphenyl)methylsulfonyl]piperazin-1-yl]ethanone (PubChem CID 110659796) has the molecular formula C22H25N3O3S and a molecular weight of 411.53 g/mol. Its IUPAC name is 1-(1H-indol-3-yl)-2-[4-[(4-methylphenyl)methylsulfonyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-(1H-indol-3-yl)-2-[4-[(4-methylphenyl)methylsulfonyl]piperazin-1-yl]ethanone
PubChem CID110659796
Molecular FormulaC22H25N3O3S
Molecular Weight411.53 g/mol
Exact Mass411.16
IUPAC Name1-(1H-indol-3-yl)-2-[4-[(4-methylphenyl)methylsulfonyl]piperazin-1-yl]ethanone
SMILESCc1ccc(CS(=O)(=O)N2CCN(CC(=O)c3c[nH]c4ccccc34)CC2)cc1
InChIInChI=1S/C22H25N3O3S/c1-17-6-8-18(9-7-17)16-29(27,28)25-12-10-24(11-13-25)15-22(26)20-14-23-21-5-3-2-4-19(20)21/h2-9,14,23H,10-13,15-16H2,1H3
InChIKeyFQSRSWAWMUQXNX-UHFFFAOYSA-N
XLogP2.81
TPSA73.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.53
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(1H-indol-3-yl)-2-(4-methylsulfonylpiperazin-1-yl)ethanone
CID 31872453
3-[2-[4-[(4-methylphenyl)methylsulfonyl]piperazin-1-yl]ethyl]-1H-indole
CID 110412529
2-[4-(3-chloro-4-methylphenyl)sulfonylpiperazin-1-yl]-1-(1H-indol-3-yl)ethanone
CID 110659793
1-(1H-indol-3-yl)-2-pyrrolidin-1-ylethanone
CID 913151
2-[4-(4-fluoro-3-methylphenyl)sulfonylpiperazin-1-yl]-1-(1H-indol-3-yl)ethanone
CID 110659782
2-[4-(5-ethylthiophen-2-yl)sulfonylpiperazin-1-yl]-1-(1H-indol-3-yl)ethanone
CID 110659791
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
2-(3,4-dimethylpiperazin-1-yl)-1-(1H-indol-3-yl)ethanone
CID 63608717
2-[4-(furan-2-carbonyl)piperazin-1-yl]-1-(1H-indol-3-yl)ethanone
CID 945225
3-[2-[4-[(3-methylphenyl)methylsulfonyl]piperazin-1-yl]ethyl]-1H-indole
CID 110412528
2-[4-(2-bromobenzoyl)piperazin-1-yl]-1-(1H-indol-3-yl)ethanone
CID 110659733

Frequently Asked Questions

What is the IUPAC name of 1-(1H-indol-3-yl)-2-[4-[(4-methylphenyl)methylsulfonyl]piperazin-1-yl]ethanone?
The IUPAC name of 1-(1H-indol-3-yl)-2-[4-[(4-methylphenyl)methylsulfonyl]piperazin-1-yl]ethanone (CID 110659796) is 1-(1H-indol-3-yl)-2-[4-[(4-methylphenyl)methylsulfonyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-(1H-indol-3-yl)-2-[4-[(4-methylphenyl)methylsulfonyl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-(1H-indol-3-yl)-2-[4-[(4-methylphenyl)methylsulfonyl]piperazin-1-yl]ethanone is Cc1ccc(CS(=O)(=O)N2CCN(CC(=O)c3c[nH]c4ccccc34)CC2)cc1.
What is the InChIKey of 1-(1H-indol-3-yl)-2-[4-[(4-methylphenyl)methylsulfonyl]piperazin-1-yl]ethanone?
The InChIKey is FQSRSWAWMUQXNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O3S/c1-17-6-8-18(9-7-17)16-29(27,28)25-12-10-24(11-13-25)15-22(26)20-14-23-21-5-3-2-4-19(20)21/h2-9,14,23H,10-13,15-16H2,1H3.
What are the key properties of 1-(1H-indol-3-yl)-2-[4-[(4-methylphenyl)methylsulfonyl]piperazin-1-yl]ethanone?
1-(1H-indol-3-yl)-2-[4-[(4-methylphenyl)methylsulfonyl]piperazin-1-yl]ethanone has a molecular weight of 411.53 g/mol, XLogP of 2.81, 6 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-[(4-methylphenyl)methylsulfonyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 110659796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).