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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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).