1-(benzenesulfonyl)-3-[1-(4-methylpiperazin-1-yl)ethyl]indole

C21H25N3O2S — CID 69184356

IUPAC1-(benzenesulfonyl)-3-[1-(4-methylpiperazin-1-yl)ethyl]indole
SMILESCC(c1cn(S(=O)(=O)c2ccccc2)c2ccccc12)N1CCN(C)CC1
InChIInChI=1S/C21H25N3O2S/c1-17(23-14-12-22(2)13-15-23)20-16-24(21-11-7-6-10-19(20)21)27(25,26)18-8-4-3-5-9-18/h3-11,16-17H,12-15H2,1-2H3
InChIKeyKHMLBOHUMMRYRG-UHFFFAOYSA-N
MW383.52 g/mol
LogP3.19
Rot. Bonds4

About 1-(benzenesulfonyl)-3-[1-(4-methylpiperazin-1-yl)ethyl]indole

1-(benzenesulfonyl)-3-[1-(4-methylpiperazin-1-yl)ethyl]indole (PubChem CID 69184356) has the molecular formula C21H25N3O2S and a molecular weight of 383.52 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-3-[1-(4-methylpiperazin-1-yl)ethyl]indole.

Molecular Properties

Compound Name1-(benzenesulfonyl)-3-[1-(4-methylpiperazin-1-yl)ethyl]indole
PubChem CID69184356
Molecular FormulaC21H25N3O2S
Molecular Weight383.52 g/mol
Exact Mass383.17
IUPAC Name1-(benzenesulfonyl)-3-[1-(4-methylpiperazin-1-yl)ethyl]indole
SMILESCC(c1cn(S(=O)(=O)c2ccccc2)c2ccccc12)N1CCN(C)CC1
InChIInChI=1S/C21H25N3O2S/c1-17(23-14-12-22(2)13-15-23)20-16-24(21-11-7-6-10-19(20)21)27(25,26)18-8-4-3-5-9-18/h3-11,16-17H,12-15H2,1-2H3
InChIKeyKHMLBOHUMMRYRG-UHFFFAOYSA-N
XLogP3.19
TPSA45.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.52
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(4-methylphenyl)sulfonyl-3-[(1R)-1-(4-methylpiperazin-1-yl)ethyl]indole
CID 66852552
1-(4-methylphenyl)sulfonyl-3-[1-(4-methylpiperazin-1-yl)ethyl]indole
CID 69186511
3-[1-(4-methylpiperazin-1-yl)ethyl]-1-(4-propan-2-ylphenyl)sulfonylindole
CID 69183118
1-(4-methoxyphenyl)sulfonyl-3-[1-(4-methylpiperazin-1-yl)ethyl]indole
CID 69185093
(2R)-2-(4-methylpiperazin-1-yl)-2-[1-(4-propan-2-ylphenyl)sulfonylindol-3-yl]acetonitrile
CID 66852277
1-(benzenesulfonyl)-3-[(4-methylpiperazin-1-yl)methyl]indole
CID 10317027
(3S)-3-[1-(benzenesulfonyl)indol-3-yl]butanenitrile
CID 10892690
1-(4-fluorophenyl)sulfonyl-3-(4-methylpiperazin-1-yl)indole
CID 23624297
1-(benzenesulfonyl)-4-(4-methylpiperazin-1-yl)indole
CID 10108884
1-[1-(benzenesulfonyl)indol-3-yl]-3-methylbut-3-en-1-ol
CID 10521192
1-(benzenesulfonyl)indol-3-amine
CID 142808384
[1-(benzenesulfonyl)indol-3-yl]-trimethylsilane
CID 12908469

Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-3-[1-(4-methylpiperazin-1-yl)ethyl]indole?
The IUPAC name of 1-(benzenesulfonyl)-3-[1-(4-methylpiperazin-1-yl)ethyl]indole (CID 69184356) is 1-(benzenesulfonyl)-3-[1-(4-methylpiperazin-1-yl)ethyl]indole.
What is the SMILES notation for 1-(benzenesulfonyl)-3-[1-(4-methylpiperazin-1-yl)ethyl]indole?
The canonical SMILES for 1-(benzenesulfonyl)-3-[1-(4-methylpiperazin-1-yl)ethyl]indole is CC(c1cn(S(=O)(=O)c2ccccc2)c2ccccc12)N1CCN(C)CC1.
What is the InChIKey of 1-(benzenesulfonyl)-3-[1-(4-methylpiperazin-1-yl)ethyl]indole?
The InChIKey is KHMLBOHUMMRYRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O2S/c1-17(23-14-12-22(2)13-15-23)20-16-24(21-11-7-6-10-19(20)21)27(25,26)18-8-4-3-5-9-18/h3-11,16-17H,12-15H2,1-2H3.
What are the key properties of 1-(benzenesulfonyl)-3-[1-(4-methylpiperazin-1-yl)ethyl]indole?
1-(benzenesulfonyl)-3-[1-(4-methylpiperazin-1-yl)ethyl]indole has a molecular weight of 383.52 g/mol, XLogP of 3.19, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-3-[1-(4-methylpiperazin-1-yl)ethyl]indole is sourced from PubChem (CID 69184356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).