1-(benzenesulfonyl)-5-methoxy-3-[2-(4-methylpiperazin-1-yl)ethyl]indole

C22H27N3O3S — CID 11811724

IUPAC1-(benzenesulfonyl)-5-methoxy-3-[2-(4-methylpiperazin-1-yl)ethyl]indole
SMILESCOc1ccc2c(c1)c(CCN1CCN(C)CC1)cn2S(=O)(=O)c1ccccc1
InChIInChI=1S/C22H27N3O3S/c1-23-12-14-24(15-13-23)11-10-18-17-25(22-9-8-19(28-2)16-21(18)22)29(26,27)20-6-4-3-5-7-20/h3-9,16-17H,10-15H2,1-2H3
InChIKeyUMWGFETUAAYAPT-UHFFFAOYSA-N
MW413.54 g/mol
LogP2.68
Rot. Bonds6

About 1-(benzenesulfonyl)-5-methoxy-3-[2-(4-methylpiperazin-1-yl)ethyl]indole

1-(benzenesulfonyl)-5-methoxy-3-[2-(4-methylpiperazin-1-yl)ethyl]indole (PubChem CID 11811724) has the molecular formula C22H27N3O3S and a molecular weight of 413.54 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-5-methoxy-3-[2-(4-methylpiperazin-1-yl)ethyl]indole.

Molecular Properties

Compound Name1-(benzenesulfonyl)-5-methoxy-3-[2-(4-methylpiperazin-1-yl)ethyl]indole
PubChem CID11811724
Molecular FormulaC22H27N3O3S
Molecular Weight413.54 g/mol
Exact Mass413.18
IUPAC Name1-(benzenesulfonyl)-5-methoxy-3-[2-(4-methylpiperazin-1-yl)ethyl]indole
SMILESCOc1ccc2c(c1)c(CCN1CCN(C)CC1)cn2S(=O)(=O)c1ccccc1
InChIInChI=1S/C22H27N3O3S/c1-23-12-14-24(15-13-23)11-10-18-17-25(22-9-8-19(28-2)16-21(18)22)29(26,27)20-6-4-3-5-7-20/h3-9,16-17H,10-15H2,1-2H3
InChIKeyUMWGFETUAAYAPT-UHFFFAOYSA-N
XLogP2.68
TPSA54.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.54
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

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CID 6473679
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CID 11646648
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CID 6918542
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CID 9800737
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CID 11190845
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CID 56663077
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CID 56666540
CID 56666540

Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-5-methoxy-3-[2-(4-methylpiperazin-1-yl)ethyl]indole?
The IUPAC name of 1-(benzenesulfonyl)-5-methoxy-3-[2-(4-methylpiperazin-1-yl)ethyl]indole (CID 11811724) is 1-(benzenesulfonyl)-5-methoxy-3-[2-(4-methylpiperazin-1-yl)ethyl]indole.
What is the SMILES notation for 1-(benzenesulfonyl)-5-methoxy-3-[2-(4-methylpiperazin-1-yl)ethyl]indole?
The canonical SMILES for 1-(benzenesulfonyl)-5-methoxy-3-[2-(4-methylpiperazin-1-yl)ethyl]indole is COc1ccc2c(c1)c(CCN1CCN(C)CC1)cn2S(=O)(=O)c1ccccc1.
What is the InChIKey of 1-(benzenesulfonyl)-5-methoxy-3-[2-(4-methylpiperazin-1-yl)ethyl]indole?
The InChIKey is UMWGFETUAAYAPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O3S/c1-23-12-14-24(15-13-23)11-10-18-17-25(22-9-8-19(28-2)16-21(18)22)29(26,27)20-6-4-3-5-7-20/h3-9,16-17H,10-15H2,1-2H3.
What are the key properties of 1-(benzenesulfonyl)-5-methoxy-3-[2-(4-methylpiperazin-1-yl)ethyl]indole?
1-(benzenesulfonyl)-5-methoxy-3-[2-(4-methylpiperazin-1-yl)ethyl]indole has a molecular weight of 413.54 g/mol, XLogP of 2.68, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-5-methoxy-3-[2-(4-methylpiperazin-1-yl)ethyl]indole is sourced from PubChem (CID 11811724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).