4-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-(4-methylphenyl)sulfonylindole-3-carbaldehyde

C33H33NO4SSi — CID 11467213

IUPAC4-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-(4-methylphenyl)sulfonylindole-3-carbaldehyde
SMILESCc1ccc(S(=O)(=O)n2cc(C=O)c3c(CO[Si](c4ccccc4)(c4ccccc4)C(C)(C)C)cccc32)cc1
InChIInChI=1S/C33H33NO4SSi/c1-25-18-20-28(21-19-25)39(36,37)34-22-27(23-35)32-26(12-11-17-31(32)34)24-38-40(33(2,3)4,29-13-7-5-8-14-29)30-15-9-6-10-16-30/h5-23H,24H2,1-4H3
InChIKeyHKHDYNTZICRPQQ-UHFFFAOYSA-N
MW567.78 g/mol
LogP6.08
Rot. Bonds8

About 4-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-(4-methylphenyl)sulfonylindole-3-carbaldehyde

4-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-(4-methylphenyl)sulfonylindole-3-carbaldehyde (PubChem CID 11467213) has the molecular formula C33H33NO4SSi and a molecular weight of 567.78 g/mol. Its IUPAC name is 4-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-(4-methylphenyl)sulfonylindole-3-carbaldehyde.

Molecular Properties

Compound Name4-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-(4-methylphenyl)sulfonylindole-3-carbaldehyde
PubChem CID11467213
Molecular FormulaC33H33NO4SSi
Molecular Weight567.78 g/mol
Exact Mass567.19
IUPAC Name4-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-(4-methylphenyl)sulfonylindole-3-carbaldehyde
SMILESCc1ccc(S(=O)(=O)n2cc(C=O)c3c(CO[Si](c4ccccc4)(c4ccccc4)C(C)(C)C)cccc32)cc1
InChIInChI=1S/C33H33NO4SSi/c1-25-18-20-28(21-19-25)39(36,37)34-22-27(23-35)32-26(12-11-17-31(32)34)24-38-40(33(2,3)4,29-13-7-5-8-14-29)30-15-9-6-10-16-30/h5-23H,24H2,1-4H3
InChIKeyHKHDYNTZICRPQQ-UHFFFAOYSA-N
XLogP6.08
TPSA65.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.78
LogP ≤ 56.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

benzyl 4-[3-formyl-1-(4-methylphenyl)sulfonylindol-4-yl]piperazine-1-carboxylate
CID 87356866
tert-butyl-[[(2R,4S)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-(4-methylphenyl)sulfonylazetidin-2-yl]methoxy]-diphenylsilane
CID 59052953
1-(4-tert-butylphenyl)sulfonyl-4-iodoindole-3-carbaldehyde
CID 170556045
1-(benzenesulfonyl)-4-iodoindole-3-carbaldehyde
CID 170556036
tert-butyl-dimethyl-[2-[1-(4-methylphenyl)sulfonylindol-3-yl]ethoxy]silane
CID 11453175
2-[4-[2-(benzenesulfonyl)ethynyl]-1-(4-methylphenyl)sulfonylindol-3-yl]ethoxy-tert-butyl-dimethylsilane
CID 162412592
[(2R)-3-[tert-butyl(diphenyl)silyl]oxy-2-methylpropyl] 4-methylbenzenesulfonate
CID 14446829
(2E)-2-[(5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-(4-methylphenyl)sulfonylpyrrolidin-3-ylidene]ethanol
CID 11006007
3-[tert-butyl(diphenyl)silyl]oxypropyl 4-methylbenzenesulfonate
CID 14616924
3-bromo-1-(4-methylphenyl)sulfonyl-4-prop-2-enylindole
CID 11280729
(2S,6S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-hydroxy-4-iodo-1-(4-methylphenyl)sulfonyl-2,6-dihydropyridin-3-one
CID 56651489
N-[2-[1-[3-[tert-butyl(diphenyl)silyl]oxyprop-1-ynyl]indol-3-yl]ethyl]-4-methylbenzenesulfonamide
CID 11678853

Frequently Asked Questions

What is the IUPAC name of 4-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-(4-methylphenyl)sulfonylindole-3-carbaldehyde?
The IUPAC name of 4-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-(4-methylphenyl)sulfonylindole-3-carbaldehyde (CID 11467213) is 4-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-(4-methylphenyl)sulfonylindole-3-carbaldehyde.
What is the SMILES notation for 4-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-(4-methylphenyl)sulfonylindole-3-carbaldehyde?
The canonical SMILES for 4-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-(4-methylphenyl)sulfonylindole-3-carbaldehyde is Cc1ccc(S(=O)(=O)n2cc(C=O)c3c(CO[Si](c4ccccc4)(c4ccccc4)C(C)(C)C)cccc32)cc1.
What is the InChIKey of 4-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-(4-methylphenyl)sulfonylindole-3-carbaldehyde?
The InChIKey is HKHDYNTZICRPQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33NO4SSi/c1-25-18-20-28(21-19-25)39(36,37)34-22-27(23-35)32-26(12-11-17-31(32)34)24-38-40(33(2,3)4,29-13-7-5-8-14-29)30-15-9-6-10-16-30/h5-23H,24H2,1-4H3.
What are the key properties of 4-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-(4-methylphenyl)sulfonylindole-3-carbaldehyde?
4-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-(4-methylphenyl)sulfonylindole-3-carbaldehyde has a molecular weight of 567.78 g/mol, XLogP of 6.08, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-(4-methylphenyl)sulfonylindole-3-carbaldehyde is sourced from PubChem (CID 11467213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).