3-[4-[1-(benzenesulfonyl)-5-(2-trimethylsilylethynyl)indol-2-yl]sulfonylpiperazin-2-yl]propanenitrile

C26H30N4O4S2Si — CID 139897227

IUPAC3-[4-[1-(benzenesulfonyl)-5-(2-trimethylsilylethynyl)indol-2-yl]sulfonylpiperazin-2-yl]propanenitrile
SMILESC[Si](C)(C)C#Cc1ccc2c(c1)cc(S(=O)(=O)N1CCNC(CCC#N)C1)n2S(=O)(=O)c1ccccc1
InChIInChI=1S/C26H30N4O4S2Si/c1-37(2,3)17-13-21-11-12-25-22(18-21)19-26(30(25)35(31,32)24-9-5-4-6-10-24)36(33,34)29-16-15-28-23(20-29)8-7-14-27/h4-6,9-12,18-19,23,28H,7-8,15-16,20H2,1-3H3
InChIKeyVPNNYHBBVWEMRO-UHFFFAOYSA-N
MW554.77 g/mol
LogP3.37
Rot. Bonds6

About 3-[4-[1-(benzenesulfonyl)-5-(2-trimethylsilylethynyl)indol-2-yl]sulfonylpiperazin-2-yl]propanenitrile

3-[4-[1-(benzenesulfonyl)-5-(2-trimethylsilylethynyl)indol-2-yl]sulfonylpiperazin-2-yl]propanenitrile (PubChem CID 139897227) has the molecular formula C26H30N4O4S2Si and a molecular weight of 554.77 g/mol. Its IUPAC name is 3-[4-[1-(benzenesulfonyl)-5-(2-trimethylsilylethynyl)indol-2-yl]sulfonylpiperazin-2-yl]propanenitrile.

Molecular Properties

Compound Name3-[4-[1-(benzenesulfonyl)-5-(2-trimethylsilylethynyl)indol-2-yl]sulfonylpiperazin-2-yl]propanenitrile
PubChem CID139897227
Molecular FormulaC26H30N4O4S2Si
Molecular Weight554.77 g/mol
Exact Mass554.15
IUPAC Name3-[4-[1-(benzenesulfonyl)-5-(2-trimethylsilylethynyl)indol-2-yl]sulfonylpiperazin-2-yl]propanenitrile
SMILESC[Si](C)(C)C#Cc1ccc2c(c1)cc(S(=O)(=O)N1CCNC(CCC#N)C1)n2S(=O)(=O)c1ccccc1
InChIInChI=1S/C26H30N4O4S2Si/c1-37(2,3)17-13-21-11-12-25-22(18-21)19-26(30(25)35(31,32)24-9-5-4-6-10-24)36(33,34)29-16-15-28-23(20-29)8-7-14-27/h4-6,9-12,18-19,23,28H,7-8,15-16,20H2,1-3H3
InChIKeyVPNNYHBBVWEMRO-UHFFFAOYSA-N
XLogP3.37
TPSA112.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.77
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[1-(benzenesulfonyl)-5-(2-trimethylsilylethynyl)indol-2-yl]sulfonylpiperazin-2-yl]propanenitrile?
The IUPAC name of 3-[4-[1-(benzenesulfonyl)-5-(2-trimethylsilylethynyl)indol-2-yl]sulfonylpiperazin-2-yl]propanenitrile (CID 139897227) is 3-[4-[1-(benzenesulfonyl)-5-(2-trimethylsilylethynyl)indol-2-yl]sulfonylpiperazin-2-yl]propanenitrile.
What is the SMILES notation for 3-[4-[1-(benzenesulfonyl)-5-(2-trimethylsilylethynyl)indol-2-yl]sulfonylpiperazin-2-yl]propanenitrile?
The canonical SMILES for 3-[4-[1-(benzenesulfonyl)-5-(2-trimethylsilylethynyl)indol-2-yl]sulfonylpiperazin-2-yl]propanenitrile is C[Si](C)(C)C#Cc1ccc2c(c1)cc(S(=O)(=O)N1CCNC(CCC#N)C1)n2S(=O)(=O)c1ccccc1.
What is the InChIKey of 3-[4-[1-(benzenesulfonyl)-5-(2-trimethylsilylethynyl)indol-2-yl]sulfonylpiperazin-2-yl]propanenitrile?
The InChIKey is VPNNYHBBVWEMRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4O4S2Si/c1-37(2,3)17-13-21-11-12-25-22(18-21)19-26(30(25)35(31,32)24-9-5-4-6-10-24)36(33,34)29-16-15-28-23(20-29)8-7-14-27/h4-6,9-12,18-19,23,28H,7-8,15-16,20H2,1-3H3.
What are the key properties of 3-[4-[1-(benzenesulfonyl)-5-(2-trimethylsilylethynyl)indol-2-yl]sulfonylpiperazin-2-yl]propanenitrile?
3-[4-[1-(benzenesulfonyl)-5-(2-trimethylsilylethynyl)indol-2-yl]sulfonylpiperazin-2-yl]propanenitrile has a molecular weight of 554.77 g/mol, XLogP of 3.37, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[1-(benzenesulfonyl)-5-(2-trimethylsilylethynyl)indol-2-yl]sulfonylpiperazin-2-yl]propanenitrile is sourced from PubChem (CID 139897227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).