5-[(4-ethylpiperazin-1-yl)methyl]-1-(4-methylphenyl)sulfonylindole

C22H27N3O2S — CID 25024332

IUPAC5-[(4-ethylpiperazin-1-yl)methyl]-1-(4-methylphenyl)sulfonylindole
SMILESCCN1CCN(Cc2ccc3c(ccn3S(=O)(=O)c3ccc(C)cc3)c2)CC1
InChIInChI=1S/C22H27N3O2S/c1-3-23-12-14-24(15-13-23)17-19-6-9-22-20(16-19)10-11-25(22)28(26,27)21-7-4-18(2)5-8-21/h4-11,16H,3,12-15,17H2,1-2H3
InChIKeyTXSDZIHHMISWFV-UHFFFAOYSA-N
MW397.54 g/mol
LogP3.32
Rot. Bonds5

About 5-[(4-ethylpiperazin-1-yl)methyl]-1-(4-methylphenyl)sulfonylindole

5-[(4-ethylpiperazin-1-yl)methyl]-1-(4-methylphenyl)sulfonylindole (PubChem CID 25024332) has the molecular formula C22H27N3O2S and a molecular weight of 397.54 g/mol. Its IUPAC name is 5-[(4-ethylpiperazin-1-yl)methyl]-1-(4-methylphenyl)sulfonylindole.

Molecular Properties

Compound Name5-[(4-ethylpiperazin-1-yl)methyl]-1-(4-methylphenyl)sulfonylindole
PubChem CID25024332
Molecular FormulaC22H27N3O2S
Molecular Weight397.54 g/mol
Exact Mass397.18
IUPAC Name5-[(4-ethylpiperazin-1-yl)methyl]-1-(4-methylphenyl)sulfonylindole
SMILESCCN1CCN(Cc2ccc3c(ccn3S(=O)(=O)c3ccc(C)cc3)c2)CC1
InChIInChI=1S/C22H27N3O2S/c1-3-23-12-14-24(15-13-23)17-19-6-9-22-20(16-19)10-11-25(22)28(26,27)21-7-4-18(2)5-8-21/h4-11,16H,3,12-15,17H2,1-2H3
InChIKeyTXSDZIHHMISWFV-UHFFFAOYSA-N
XLogP3.32
TPSA45.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.54
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[(4-ethylpiperazin-1-yl)methyl]-1-(4-methylphenyl)sulfonylindole?
The IUPAC name of 5-[(4-ethylpiperazin-1-yl)methyl]-1-(4-methylphenyl)sulfonylindole (CID 25024332) is 5-[(4-ethylpiperazin-1-yl)methyl]-1-(4-methylphenyl)sulfonylindole.
What is the SMILES notation for 5-[(4-ethylpiperazin-1-yl)methyl]-1-(4-methylphenyl)sulfonylindole?
The canonical SMILES for 5-[(4-ethylpiperazin-1-yl)methyl]-1-(4-methylphenyl)sulfonylindole is CCN1CCN(Cc2ccc3c(ccn3S(=O)(=O)c3ccc(C)cc3)c2)CC1.
What is the InChIKey of 5-[(4-ethylpiperazin-1-yl)methyl]-1-(4-methylphenyl)sulfonylindole?
The InChIKey is TXSDZIHHMISWFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O2S/c1-3-23-12-14-24(15-13-23)17-19-6-9-22-20(16-19)10-11-25(22)28(26,27)21-7-4-18(2)5-8-21/h4-11,16H,3,12-15,17H2,1-2H3.
What are the key properties of 5-[(4-ethylpiperazin-1-yl)methyl]-1-(4-methylphenyl)sulfonylindole?
5-[(4-ethylpiperazin-1-yl)methyl]-1-(4-methylphenyl)sulfonylindole has a molecular weight of 397.54 g/mol, XLogP of 3.32, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-ethylpiperazin-1-yl)methyl]-1-(4-methylphenyl)sulfonylindole is sourced from PubChem (CID 25024332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).