1-(4-methylphenyl)sulfonyl-3-(piperazin-1-ylmethyl)indole;hydrochloride

C20H24ClN3O2S — CID 175183696

IUPAC1-(4-methylphenyl)sulfonyl-3-(piperazin-1-ylmethyl)indole;hydrochloride
SMILESCc1ccc(S(=O)(=O)n2cc(CN3CCNCC3)c3ccccc32)cc1.Cl
InChIInChI=1S/C20H23N3O2S.ClH/c1-16-6-8-18(9-7-16)26(24,25)23-15-17(14-22-12-10-21-11-13-22)19-4-2-3-5-20(19)23;/h2-9,15,21H,10-14H2,1H3;1H
InChIKeyATNWHGXAAOQOIA-UHFFFAOYSA-N
MW405.95 g/mol
LogP3.01
Rot. Bonds4

About 1-(4-methylphenyl)sulfonyl-3-(piperazin-1-ylmethyl)indole;hydrochloride

1-(4-methylphenyl)sulfonyl-3-(piperazin-1-ylmethyl)indole;hydrochloride (PubChem CID 175183696) has the molecular formula C20H24ClN3O2S and a molecular weight of 405.95 g/mol. Its IUPAC name is 1-(4-methylphenyl)sulfonyl-3-(piperazin-1-ylmethyl)indole;hydrochloride.

Molecular Properties

Compound Name1-(4-methylphenyl)sulfonyl-3-(piperazin-1-ylmethyl)indole;hydrochloride
PubChem CID175183696
Molecular FormulaC20H24ClN3O2S
Molecular Weight405.95 g/mol
Exact Mass405.13
IUPAC Name1-(4-methylphenyl)sulfonyl-3-(piperazin-1-ylmethyl)indole;hydrochloride
SMILESCc1ccc(S(=O)(=O)n2cc(CN3CCNCC3)c3ccccc32)cc1.Cl
InChIInChI=1S/C20H23N3O2S.ClH/c1-16-6-8-18(9-7-16)26(24,25)23-15-17(14-22-12-10-21-11-13-22)19-4-2-3-5-20(19)23;/h2-9,15,21H,10-14H2,1H3;1H
InChIKeyATNWHGXAAOQOIA-UHFFFAOYSA-N
XLogP3.01
TPSA54.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.95
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)sulfonyl-3-(piperazin-1-ylmethyl)indole;hydrochloride?
The IUPAC name of 1-(4-methylphenyl)sulfonyl-3-(piperazin-1-ylmethyl)indole;hydrochloride (CID 175183696) is 1-(4-methylphenyl)sulfonyl-3-(piperazin-1-ylmethyl)indole;hydrochloride.
What is the SMILES notation for 1-(4-methylphenyl)sulfonyl-3-(piperazin-1-ylmethyl)indole;hydrochloride?
The canonical SMILES for 1-(4-methylphenyl)sulfonyl-3-(piperazin-1-ylmethyl)indole;hydrochloride is Cc1ccc(S(=O)(=O)n2cc(CN3CCNCC3)c3ccccc32)cc1.Cl.
What is the InChIKey of 1-(4-methylphenyl)sulfonyl-3-(piperazin-1-ylmethyl)indole;hydrochloride?
The InChIKey is ATNWHGXAAOQOIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O2S.ClH/c1-16-6-8-18(9-7-16)26(24,25)23-15-17(14-22-12-10-21-11-13-22)19-4-2-3-5-20(19)23;/h2-9,15,21H,10-14H2,1H3;1H.
What are the key properties of 1-(4-methylphenyl)sulfonyl-3-(piperazin-1-ylmethyl)indole;hydrochloride?
1-(4-methylphenyl)sulfonyl-3-(piperazin-1-ylmethyl)indole;hydrochloride has a molecular weight of 405.95 g/mol, XLogP of 3.01, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)sulfonyl-3-(piperazin-1-ylmethyl)indole;hydrochloride is sourced from PubChem (CID 175183696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).