3-[2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]ethyl]-1H-indole

C22H27N3O2S — CID 113074456

IUPAC3-[2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]ethyl]-1H-indole
SMILESCc1ccc(S(=O)(=O)N2CCN(CCc3c[nH]c4ccccc34)CC2)c(C)c1
InChIInChI=1S/C22H27N3O2S/c1-17-7-8-22(18(2)15-17)28(26,27)25-13-11-24(12-14-25)10-9-19-16-23-21-6-4-3-5-20(19)21/h3-8,15-16,23H,9-14H2,1-2H3
InChIKeyVKECRWHFRHDBJC-UHFFFAOYSA-N
MW397.54 g/mol
LogP3.33
Rot. Bonds5

About 3-[2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]ethyl]-1H-indole

3-[2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]ethyl]-1H-indole (PubChem CID 113074456) has the molecular formula C22H27N3O2S and a molecular weight of 397.54 g/mol. Its IUPAC name is 3-[2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]ethyl]-1H-indole.

Molecular Properties

Compound Name3-[2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]ethyl]-1H-indole
PubChem CID113074456
Molecular FormulaC22H27N3O2S
Molecular Weight397.54 g/mol
Exact Mass397.18
IUPAC Name3-[2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]ethyl]-1H-indole
SMILESCc1ccc(S(=O)(=O)N2CCN(CCc3c[nH]c4ccccc34)CC2)c(C)c1
InChIInChI=1S/C22H27N3O2S/c1-17-7-8-22(18(2)15-17)28(26,27)25-13-11-24(12-14-25)10-9-19-16-23-21-6-4-3-5-20(19)21/h3-8,15-16,23H,9-14H2,1-2H3
InChIKeyVKECRWHFRHDBJC-UHFFFAOYSA-N
XLogP3.33
TPSA56.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.54
LogP ≤ 53.33
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-[(4-methylphenyl)methylsulfonyl]piperazin-1-yl]ethyl]-1H-indole
CID 110412529
3-[[4-(4-methoxy-2-methylphenyl)sulfonylpiperazin-1-yl]methyl]-1H-indole
CID 110397518
1-(2,4-dimethylphenyl)sulfonyl-4-(2-pyridin-2-ylethyl)piperazine
CID 17408313
4-[2-(1H-indol-3-yl)ethyl]-N-propan-2-ylpiperazine-1-sulfonamide
CID 110608436
3-[[1-(2-methylphenyl)sulfonylpiperidin-4-yl]methyl]-1H-indole
CID 113086588
3-[1-(2,4-dimethylphenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]-1H-indole
CID 113086680
3-(2-pyrrolidin-1-ylethyl)-1H-indole
CID 26393
4-[2-(1H-indol-3-yl)ethyl]piperazine-1-carbaldehyde
CID 91084591
3-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-1-phenylpropan-1-one
CID 110398656
1-(2,4-dimethylphenyl)sulfonyl-4-[2-(3-methoxyphenyl)ethyl]piperazine
CID 110412373
3-(4-ethylpiperazin-1-yl)sulfonyl-1H-indole
CID 176872867

Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]ethyl]-1H-indole?
The IUPAC name of 3-[2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]ethyl]-1H-indole (CID 113074456) is 3-[2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]ethyl]-1H-indole.
What is the SMILES notation for 3-[2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]ethyl]-1H-indole?
The canonical SMILES for 3-[2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]ethyl]-1H-indole is Cc1ccc(S(=O)(=O)N2CCN(CCc3c[nH]c4ccccc34)CC2)c(C)c1.
What is the InChIKey of 3-[2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]ethyl]-1H-indole?
The InChIKey is VKECRWHFRHDBJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O2S/c1-17-7-8-22(18(2)15-17)28(26,27)25-13-11-24(12-14-25)10-9-19-16-23-21-6-4-3-5-20(19)21/h3-8,15-16,23H,9-14H2,1-2H3.
What are the key properties of 3-[2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]ethyl]-1H-indole?
3-[2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]ethyl]-1H-indole has a molecular weight of 397.54 g/mol, XLogP of 3.33, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]ethyl]-1H-indole is sourced from PubChem (CID 113074456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).