3-[2-[4-[(4-methylphenyl)methylsulfonyl]piperazin-1-yl]ethyl]-1H-indole

C22H27N3O2S — CID 110412529

IUPAC3-[2-[4-[(4-methylphenyl)methylsulfonyl]piperazin-1-yl]ethyl]-1H-indole
SMILESCc1ccc(CS(=O)(=O)N2CCN(CCc3c[nH]c4ccccc34)CC2)cc1
InChIInChI=1S/C22H27N3O2S/c1-18-6-8-19(9-7-18)17-28(26,27)25-14-12-24(13-15-25)11-10-20-16-23-22-5-3-2-4-21(20)22/h2-9,16,23H,10-15,17H2,1H3
InChIKeyDNZBONDLGOBKCH-UHFFFAOYSA-N
MW397.54 g/mol
LogP3.17
Rot. Bonds6

About 3-[2-[4-[(4-methylphenyl)methylsulfonyl]piperazin-1-yl]ethyl]-1H-indole

3-[2-[4-[(4-methylphenyl)methylsulfonyl]piperazin-1-yl]ethyl]-1H-indole (PubChem CID 110412529) has the molecular formula C22H27N3O2S and a molecular weight of 397.54 g/mol. Its IUPAC name is 3-[2-[4-[(4-methylphenyl)methylsulfonyl]piperazin-1-yl]ethyl]-1H-indole.

Molecular Properties

Compound Name3-[2-[4-[(4-methylphenyl)methylsulfonyl]piperazin-1-yl]ethyl]-1H-indole
PubChem CID110412529
Molecular FormulaC22H27N3O2S
Molecular Weight397.54 g/mol
Exact Mass397.18
IUPAC Name3-[2-[4-[(4-methylphenyl)methylsulfonyl]piperazin-1-yl]ethyl]-1H-indole
SMILESCc1ccc(CS(=O)(=O)N2CCN(CCc3c[nH]c4ccccc34)CC2)cc1
InChIInChI=1S/C22H27N3O2S/c1-18-6-8-19(9-7-18)17-28(26,27)25-14-12-24(13-15-25)11-10-20-16-23-22-5-3-2-4-21(20)22/h2-9,16,23H,10-15,17H2,1H3
InChIKeyDNZBONDLGOBKCH-UHFFFAOYSA-N
XLogP3.17
TPSA56.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.54
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[2-[4-[(3-methylphenyl)methylsulfonyl]piperazin-1-yl]ethyl]-1H-indole
CID 110412528
3-[2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]ethyl]-1H-indole
CID 113074456
1-(1H-indol-3-yl)-2-[4-[(4-methylphenyl)methylsulfonyl]piperazin-1-yl]ethanone
CID 110659796
4-[2-(1H-indol-3-yl)ethyl]-N-propan-2-ylpiperazine-1-sulfonamide
CID 110608436
3-(2-pyrrolidin-1-ylethyl)-1H-indole
CID 26393
4-[2-(1H-indol-3-yl)ethyl]piperazine-1-carbaldehyde
CID 91084591
4-[2-(1H-indol-3-yl)ethyl]-1,4-thiazinane 1,1-dioxide
CID 2767993
2-(1H-indol-3-yl)-1-[4-[2-(1H-indol-3-yl)ethyl]piperazin-1-yl]ethanone
CID 110412445
3-[(4-methylsulfonylpiperazin-1-yl)methyl]-1H-indole
CID 878346
3-[3-[4-(2-phenylethyl)piperazin-1-yl]propyl]-1H-indole
CID 19610450
4-[2-(1H-indol-3-yl)ethyl]-N-[(3-methylphenyl)methyl]piperazine-1-carboxamide
CID 113106929
2-methyl-5-[2-[4-[(4-methylphenyl)methylsulfonyl]piperazin-1-yl]ethyl]-1,3,4-oxadiazole
CID 110395826

Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-[(4-methylphenyl)methylsulfonyl]piperazin-1-yl]ethyl]-1H-indole?
The IUPAC name of 3-[2-[4-[(4-methylphenyl)methylsulfonyl]piperazin-1-yl]ethyl]-1H-indole (CID 110412529) is 3-[2-[4-[(4-methylphenyl)methylsulfonyl]piperazin-1-yl]ethyl]-1H-indole.
What is the SMILES notation for 3-[2-[4-[(4-methylphenyl)methylsulfonyl]piperazin-1-yl]ethyl]-1H-indole?
The canonical SMILES for 3-[2-[4-[(4-methylphenyl)methylsulfonyl]piperazin-1-yl]ethyl]-1H-indole is Cc1ccc(CS(=O)(=O)N2CCN(CCc3c[nH]c4ccccc34)CC2)cc1.
What is the InChIKey of 3-[2-[4-[(4-methylphenyl)methylsulfonyl]piperazin-1-yl]ethyl]-1H-indole?
The InChIKey is DNZBONDLGOBKCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O2S/c1-18-6-8-19(9-7-18)17-28(26,27)25-14-12-24(13-15-25)11-10-20-16-23-22-5-3-2-4-21(20)22/h2-9,16,23H,10-15,17H2,1H3.
What are the key properties of 3-[2-[4-[(4-methylphenyl)methylsulfonyl]piperazin-1-yl]ethyl]-1H-indole?
3-[2-[4-[(4-methylphenyl)methylsulfonyl]piperazin-1-yl]ethyl]-1H-indole has a molecular weight of 397.54 g/mol, XLogP of 3.17, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-[(4-methylphenyl)methylsulfonyl]piperazin-1-yl]ethyl]-1H-indole is sourced from PubChem (CID 110412529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).