2-[4-[2-(benzenesulfonyl)ethynyl]-1-(4-methylphenyl)sulfonylindol-3-yl]ethoxy-tert-butyl-dimethylsilane

C31H35NO5S2Si — CID 162412592

IUPAC2-[4-[2-(benzenesulfonyl)ethynyl]-1-(4-methylphenyl)sulfonylindol-3-yl]ethoxy-tert-butyl-dimethylsilane
SMILESCc1ccc(S(=O)(=O)n2cc(CCO[Si](C)(C)C(C)(C)C)c3c(C#CS(=O)(=O)c4ccccc4)cccc32)cc1
InChIInChI=1S/C31H35NO5S2Si/c1-24-15-17-28(18-16-24)39(35,36)32-23-26(19-21-37-40(5,6)31(2,3)4)30-25(11-10-14-29(30)32)20-22-38(33,34)27-12-8-7-9-13-27/h7-18,23H,19,21H2,1-6H3
InChIKeyDWCNOSBDPGQOTM-UHFFFAOYSA-N
MW593.84 g/mol
LogP6.53
Rot. Bonds7

About 2-[4-[2-(benzenesulfonyl)ethynyl]-1-(4-methylphenyl)sulfonylindol-3-yl]ethoxy-tert-butyl-dimethylsilane

2-[4-[2-(benzenesulfonyl)ethynyl]-1-(4-methylphenyl)sulfonylindol-3-yl]ethoxy-tert-butyl-dimethylsilane (PubChem CID 162412592) has the molecular formula C31H35NO5S2Si and a molecular weight of 593.84 g/mol. Its IUPAC name is 2-[4-[2-(benzenesulfonyl)ethynyl]-1-(4-methylphenyl)sulfonylindol-3-yl]ethoxy-tert-butyl-dimethylsilane.

Molecular Properties

Compound Name2-[4-[2-(benzenesulfonyl)ethynyl]-1-(4-methylphenyl)sulfonylindol-3-yl]ethoxy-tert-butyl-dimethylsilane
PubChem CID162412592
Molecular FormulaC31H35NO5S2Si
Molecular Weight593.84 g/mol
Exact Mass593.17
IUPAC Name2-[4-[2-(benzenesulfonyl)ethynyl]-1-(4-methylphenyl)sulfonylindol-3-yl]ethoxy-tert-butyl-dimethylsilane
SMILESCc1ccc(S(=O)(=O)n2cc(CCO[Si](C)(C)C(C)(C)C)c3c(C#CS(=O)(=O)c4ccccc4)cccc32)cc1
InChIInChI=1S/C31H35NO5S2Si/c1-24-15-17-28(18-16-24)39(35,36)32-23-26(19-21-37-40(5,6)31(2,3)4)30-25(11-10-14-29(30)32)20-22-38(33,34)27-12-8-7-9-13-27/h7-18,23H,19,21H2,1-6H3
InChIKeyDWCNOSBDPGQOTM-UHFFFAOYSA-N
XLogP6.53
TPSA82.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.84
LogP ≤ 56.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl-dimethyl-[2-[1-(4-methylphenyl)sulfonylindol-3-yl]ethoxy]silane
CID 11453175
(1R,2S)-1-[3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1-(4-methylphenyl)sulfonylindol-4-yl]-3-methylbutane-1,2,3-triol
CID 56934439
4-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-(4-methylphenyl)sulfonylindole-3-carbaldehyde
CID 11467213
tert-butyl-dimethyl-[4-[1-(4-methylphenyl)sulfonylindol-2-yl]butoxy]silane
CID 102159661
(2R)-2-[1-(4-methylphenyl)sulfonylindol-3-yl]-5-trimethylsilylpent-4-yn-2-ol
CID 134945061
2,2-dimethyl-5-[[1-(4-methylphenyl)sulfonyl-4-phenylmethoxyindol-3-yl]methyl]-1,3-dioxane-4,6-dione
CID 176948839
2-[tert-butyl(dimethyl)silyl]oxy-N-[[6-fluoro-1-(4-methylphenyl)sulfonylindol-4-yl]methyl]ethanamine
CID 176845478
[2-[tert-butyl(dimethyl)silyl]oxy-1,1-dideuterioethyl] 4-methylbenzenesulfonate
CID 169435361
tert-butyl-dimethyl-[[(2R,3S)-3-methyl-1-(4-methylphenyl)sulfonylaziridin-2-yl]methoxy]silane
CID 10450874
[(2R,3R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-(4-methylphenyl)sulfonylaziridin-2-yl]methanol
CID 59051238
N-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-(4-methylphenyl)sulfonylindol-3-yl]-2-phenylacetamide
CID 138983524
1-(benzenesulfonyl)-4-cyano-N-(2-methoxyethyl)indole-3-sulfonamide
CID 24947555

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(benzenesulfonyl)ethynyl]-1-(4-methylphenyl)sulfonylindol-3-yl]ethoxy-tert-butyl-dimethylsilane?
The IUPAC name of 2-[4-[2-(benzenesulfonyl)ethynyl]-1-(4-methylphenyl)sulfonylindol-3-yl]ethoxy-tert-butyl-dimethylsilane (CID 162412592) is 2-[4-[2-(benzenesulfonyl)ethynyl]-1-(4-methylphenyl)sulfonylindol-3-yl]ethoxy-tert-butyl-dimethylsilane.
What is the SMILES notation for 2-[4-[2-(benzenesulfonyl)ethynyl]-1-(4-methylphenyl)sulfonylindol-3-yl]ethoxy-tert-butyl-dimethylsilane?
The canonical SMILES for 2-[4-[2-(benzenesulfonyl)ethynyl]-1-(4-methylphenyl)sulfonylindol-3-yl]ethoxy-tert-butyl-dimethylsilane is Cc1ccc(S(=O)(=O)n2cc(CCO[Si](C)(C)C(C)(C)C)c3c(C#CS(=O)(=O)c4ccccc4)cccc32)cc1.
What is the InChIKey of 2-[4-[2-(benzenesulfonyl)ethynyl]-1-(4-methylphenyl)sulfonylindol-3-yl]ethoxy-tert-butyl-dimethylsilane?
The InChIKey is DWCNOSBDPGQOTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35NO5S2Si/c1-24-15-17-28(18-16-24)39(35,36)32-23-26(19-21-37-40(5,6)31(2,3)4)30-25(11-10-14-29(30)32)20-22-38(33,34)27-12-8-7-9-13-27/h7-18,23H,19,21H2,1-6H3.
What are the key properties of 2-[4-[2-(benzenesulfonyl)ethynyl]-1-(4-methylphenyl)sulfonylindol-3-yl]ethoxy-tert-butyl-dimethylsilane?
2-[4-[2-(benzenesulfonyl)ethynyl]-1-(4-methylphenyl)sulfonylindol-3-yl]ethoxy-tert-butyl-dimethylsilane has a molecular weight of 593.84 g/mol, XLogP of 6.53, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(benzenesulfonyl)ethynyl]-1-(4-methylphenyl)sulfonylindol-3-yl]ethoxy-tert-butyl-dimethylsilane is sourced from PubChem (CID 162412592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).