3-(4-methylpiperazin-1-yl)-1-(4-propan-2-ylphenyl)sulfonylindole

C22H27N3O2S — CID 23653135

IUPAC3-(4-methylpiperazin-1-yl)-1-(4-propan-2-ylphenyl)sulfonylindole
SMILESCC(C)c1ccc(S(=O)(=O)n2cc(N3CCN(C)CC3)c3ccccc32)cc1
InChIInChI=1S/C22H27N3O2S/c1-17(2)18-8-10-19(11-9-18)28(26,27)25-16-22(20-6-4-5-7-21(20)25)24-14-12-23(3)13-15-24/h4-11,16-17H,12-15H2,1-3H3
InChIKeyDOUUUDLTKJRZKD-UHFFFAOYSA-N
MW397.54 g/mol
LogP3.75
Rot. Bonds4

About 3-(4-methylpiperazin-1-yl)-1-(4-propan-2-ylphenyl)sulfonylindole

3-(4-methylpiperazin-1-yl)-1-(4-propan-2-ylphenyl)sulfonylindole (PubChem CID 23653135) has the molecular formula C22H27N3O2S and a molecular weight of 397.54 g/mol. Its IUPAC name is 3-(4-methylpiperazin-1-yl)-1-(4-propan-2-ylphenyl)sulfonylindole.

Molecular Properties

Compound Name3-(4-methylpiperazin-1-yl)-1-(4-propan-2-ylphenyl)sulfonylindole
PubChem CID23653135
Molecular FormulaC22H27N3O2S
Molecular Weight397.54 g/mol
Exact Mass397.18
IUPAC Name3-(4-methylpiperazin-1-yl)-1-(4-propan-2-ylphenyl)sulfonylindole
SMILESCC(C)c1ccc(S(=O)(=O)n2cc(N3CCN(C)CC3)c3ccccc32)cc1
InChIInChI=1S/C22H27N3O2S/c1-17(2)18-8-10-19(11-9-18)28(26,27)25-16-22(20-6-4-5-7-21(20)25)24-14-12-23(3)13-15-24/h4-11,16-17H,12-15H2,1-3H3
InChIKeyDOUUUDLTKJRZKD-UHFFFAOYSA-N
XLogP3.75
TPSA45.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.54
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(4-methylpiperazin-1-yl)-1-(4-propan-2-ylphenyl)sulfonylindole?
The IUPAC name of 3-(4-methylpiperazin-1-yl)-1-(4-propan-2-ylphenyl)sulfonylindole (CID 23653135) is 3-(4-methylpiperazin-1-yl)-1-(4-propan-2-ylphenyl)sulfonylindole.
What is the SMILES notation for 3-(4-methylpiperazin-1-yl)-1-(4-propan-2-ylphenyl)sulfonylindole?
The canonical SMILES for 3-(4-methylpiperazin-1-yl)-1-(4-propan-2-ylphenyl)sulfonylindole is CC(C)c1ccc(S(=O)(=O)n2cc(N3CCN(C)CC3)c3ccccc32)cc1.
What is the InChIKey of 3-(4-methylpiperazin-1-yl)-1-(4-propan-2-ylphenyl)sulfonylindole?
The InChIKey is DOUUUDLTKJRZKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O2S/c1-17(2)18-8-10-19(11-9-18)28(26,27)25-16-22(20-6-4-5-7-21(20)25)24-14-12-23(3)13-15-24/h4-11,16-17H,12-15H2,1-3H3.
What are the key properties of 3-(4-methylpiperazin-1-yl)-1-(4-propan-2-ylphenyl)sulfonylindole?
3-(4-methylpiperazin-1-yl)-1-(4-propan-2-ylphenyl)sulfonylindole has a molecular weight of 397.54 g/mol, XLogP of 3.75, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylpiperazin-1-yl)-1-(4-propan-2-ylphenyl)sulfonylindole is sourced from PubChem (CID 23653135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).