3-bromo-7-(4-methyl-2-oxopiperazin-1-yl)-1-(4-methylphenyl)sulfonylindole-5-carbonitrile

C21H19BrN4O3S — CID 146446748

IUPAC3-bromo-7-(4-methyl-2-oxopiperazin-1-yl)-1-(4-methylphenyl)sulfonylindole-5-carbonitrile
SMILESCc1ccc(S(=O)(=O)n2cc(Br)c3cc(C#N)cc(N4CCN(C)CC4=O)c32)cc1
InChIInChI=1S/C21H19BrN4O3S/c1-14-3-5-16(6-4-14)30(28,29)26-12-18(22)17-9-15(11-23)10-19(21(17)26)25-8-7-24(2)13-20(25)27/h3-6,9-10,12H,7-8,13H2,1-2H3
InChIKeyUREXGOALQMPUON-UHFFFAOYSA-N
MW487.38 g/mol
LogP3.10
Rot. Bonds3

About 3-bromo-7-(4-methyl-2-oxopiperazin-1-yl)-1-(4-methylphenyl)sulfonylindole-5-carbonitrile

3-bromo-7-(4-methyl-2-oxopiperazin-1-yl)-1-(4-methylphenyl)sulfonylindole-5-carbonitrile (PubChem CID 146446748) has the molecular formula C21H19BrN4O3S and a molecular weight of 487.38 g/mol. Its IUPAC name is 3-bromo-7-(4-methyl-2-oxopiperazin-1-yl)-1-(4-methylphenyl)sulfonylindole-5-carbonitrile.

Molecular Properties

Compound Name3-bromo-7-(4-methyl-2-oxopiperazin-1-yl)-1-(4-methylphenyl)sulfonylindole-5-carbonitrile
PubChem CID146446748
Molecular FormulaC21H19BrN4O3S
Molecular Weight487.38 g/mol
Exact Mass486.04
IUPAC Name3-bromo-7-(4-methyl-2-oxopiperazin-1-yl)-1-(4-methylphenyl)sulfonylindole-5-carbonitrile
SMILESCc1ccc(S(=O)(=O)n2cc(Br)c3cc(C#N)cc(N4CCN(C)CC4=O)c32)cc1
InChIInChI=1S/C21H19BrN4O3S/c1-14-3-5-16(6-4-14)30(28,29)26-12-18(22)17-9-15(11-23)10-19(21(17)26)25-8-7-24(2)13-20(25)27/h3-6,9-10,12H,7-8,13H2,1-2H3
InChIKeyUREXGOALQMPUON-UHFFFAOYSA-N
XLogP3.10
TPSA86.41 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.38
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[3-bromo-1-(4-methylphenyl)sulfonylindol-7-yl]piperidin-2-one
CID 146446812
3-bromo-5,7-difluoro-1-(4-methylphenyl)sulfonylindole
CID 118871807
1-(4-methylphenyl)sulfonyl-3-thiophen-3-ylindole-5-carbonitrile
CID 142472277
3-bromo-5,7-difluoro-1-(4-methylphenyl)sulfonylindole;5,7-difluoro-1-(4-methylphenyl)sulfonylindole
CID 158503491
1-(4-methylphenyl)sulfonyl-2,3-dihydroindole-5-carbonitrile
CID 71134780
7-bromo-3-ethyl-1-(4-methylphenyl)sulfonylindole
CID 173164693
1-methyl-4,7,10-tris-(4-methylphenyl)sulfonyl-1,4,7,10-tetrazacyclododecane
CID 12035988
1-(4-methylphenyl)sulfonyl-3-[5-(trifluoromethyl)-2,3-dihydrothiophen-4-yl]pyrrolo[2,3-b]pyridine-5-carbonitrile
CID 146826514
1-methyl-4-[4-(4-methylphenyl)phenyl]sulfonylpiperazine
CID 889439
2-[4-methyl-1-(4-methylphenyl)sulfonylpyrrol-2-yl]acetonitrile
CID 71659525
4-bromo-6-methyl-1-(4-methylphenyl)sulfonyl-2-pyrimidin-2-ylpyrrolo[2,3-c]pyridin-7-one
CID 171108050
2,3-dimethyl-1-(4-methylphenyl)sulfonylpyrrole
CID 102326520

Frequently Asked Questions

What is the IUPAC name of 3-bromo-7-(4-methyl-2-oxopiperazin-1-yl)-1-(4-methylphenyl)sulfonylindole-5-carbonitrile?
The IUPAC name of 3-bromo-7-(4-methyl-2-oxopiperazin-1-yl)-1-(4-methylphenyl)sulfonylindole-5-carbonitrile (CID 146446748) is 3-bromo-7-(4-methyl-2-oxopiperazin-1-yl)-1-(4-methylphenyl)sulfonylindole-5-carbonitrile.
What is the SMILES notation for 3-bromo-7-(4-methyl-2-oxopiperazin-1-yl)-1-(4-methylphenyl)sulfonylindole-5-carbonitrile?
The canonical SMILES for 3-bromo-7-(4-methyl-2-oxopiperazin-1-yl)-1-(4-methylphenyl)sulfonylindole-5-carbonitrile is Cc1ccc(S(=O)(=O)n2cc(Br)c3cc(C#N)cc(N4CCN(C)CC4=O)c32)cc1.
What is the InChIKey of 3-bromo-7-(4-methyl-2-oxopiperazin-1-yl)-1-(4-methylphenyl)sulfonylindole-5-carbonitrile?
The InChIKey is UREXGOALQMPUON-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19BrN4O3S/c1-14-3-5-16(6-4-14)30(28,29)26-12-18(22)17-9-15(11-23)10-19(21(17)26)25-8-7-24(2)13-20(25)27/h3-6,9-10,12H,7-8,13H2,1-2H3.
What are the key properties of 3-bromo-7-(4-methyl-2-oxopiperazin-1-yl)-1-(4-methylphenyl)sulfonylindole-5-carbonitrile?
3-bromo-7-(4-methyl-2-oxopiperazin-1-yl)-1-(4-methylphenyl)sulfonylindole-5-carbonitrile has a molecular weight of 487.38 g/mol, XLogP of 3.10, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-7-(4-methyl-2-oxopiperazin-1-yl)-1-(4-methylphenyl)sulfonylindole-5-carbonitrile is sourced from PubChem (CID 146446748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).