(1R,2S)-1-[3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1-(4-methylphenyl)sulfonylindol-4-yl]-3-methylbutane-1,2,3-triol

C28H41NO6SSi — CID 56934439

IUPAC(1R,2S)-1-[3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1-(4-methylphenyl)sulfonylindol-4-yl]-3-methylbutane-1,2,3-triol
SMILESCc1ccc(S(=O)(=O)n2cc(CCO[Si](C)(C)C(C)(C)C)c3c([C@@H](O)[C@H](O)C(C)(C)O)cccc32)cc1
InChIInChI=1S/C28H41NO6SSi/c1-19-12-14-21(15-13-19)36(33,34)29-18-20(16-17-35-37(7,8)27(2,3)4)24-22(10-9-11-23(24)29)25(30)26(31)28(5,6)32/h9-15,18,25-26,30-32H,16-17H2,1-8H3/t25-,26+/m1/s1
InChIKeySOTQQUBHYIDVQH-FTJBHMTQSA-N
MW547.79 g/mol
LogP4.92
Rot. Bonds9

About (1R,2S)-1-[3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1-(4-methylphenyl)sulfonylindol-4-yl]-3-methylbutane-1,2,3-triol

(1R,2S)-1-[3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1-(4-methylphenyl)sulfonylindol-4-yl]-3-methylbutane-1,2,3-triol (PubChem CID 56934439) has the molecular formula C28H41NO6SSi and a molecular weight of 547.79 g/mol. Its IUPAC name is (1R,2S)-1-[3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1-(4-methylphenyl)sulfonylindol-4-yl]-3-methylbutane-1,2,3-triol.

Molecular Properties

Compound Name(1R,2S)-1-[3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1-(4-methylphenyl)sulfonylindol-4-yl]-3-methylbutane-1,2,3-triol
PubChem CID56934439
Molecular FormulaC28H41NO6SSi
Molecular Weight547.79 g/mol
Exact Mass547.24
IUPAC Name(1R,2S)-1-[3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1-(4-methylphenyl)sulfonylindol-4-yl]-3-methylbutane-1,2,3-triol
SMILESCc1ccc(S(=O)(=O)n2cc(CCO[Si](C)(C)C(C)(C)C)c3c([C@@H](O)[C@H](O)C(C)(C)O)cccc32)cc1
InChIInChI=1S/C28H41NO6SSi/c1-19-12-14-21(15-13-19)36(33,34)29-18-20(16-17-35-37(7,8)27(2,3)4)24-22(10-9-11-23(24)29)25(30)26(31)28(5,6)32/h9-15,18,25-26,30-32H,16-17H2,1-8H3/t25-,26+/m1/s1
InChIKeySOTQQUBHYIDVQH-FTJBHMTQSA-N
XLogP4.92
TPSA108.99 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.79
LogP ≤ 54.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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
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
[(2R,3R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-(4-methylphenyl)sulfonylaziridin-2-yl]methanol
CID 59051238
4-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-(4-methylphenyl)sulfonylindole-3-carbaldehyde
CID 11467213
tert-butyl-dimethyl-[[(2R,3S)-3-methyl-1-(4-methylphenyl)sulfonylaziridin-2-yl]methoxy]silane
CID 10450874
2-[tert-butyl(dimethyl)silyl]oxy-N-[[6-fluoro-1-(4-methylphenyl)sulfonylindol-4-yl]methyl]ethanamine
CID 176845478
methyl (2S)-2-amino-3-[1-(4-methylphenyl)sulfonyl-4-nitroindol-3-yl]propanoate
CID 90443816
methyl (2R,3S)-2,3-dihydroxy-3-[1-(4-methylphenyl)sulfonylindol-3-yl]propanoate
CID 11153480
N-[(1R)-1-[3-bromo-1-(4-methylphenyl)sulfonylindol-4-yl]-3-hydroxy-3-methylbutyl]-2-nitrobenzenesulfonamide
CID 25111393
2-[1-(4-methylphenyl)sulfonyl-4-[4-methyl-5-tri(propan-2-yl)silyloxyfuran-2-yl]indol-3-yl]acetonitrile
CID 11444406

Frequently Asked Questions

What is the IUPAC name of (1R,2S)-1-[3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1-(4-methylphenyl)sulfonylindol-4-yl]-3-methylbutane-1,2,3-triol?
The IUPAC name of (1R,2S)-1-[3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1-(4-methylphenyl)sulfonylindol-4-yl]-3-methylbutane-1,2,3-triol (CID 56934439) is (1R,2S)-1-[3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1-(4-methylphenyl)sulfonylindol-4-yl]-3-methylbutane-1,2,3-triol.
What is the SMILES notation for (1R,2S)-1-[3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1-(4-methylphenyl)sulfonylindol-4-yl]-3-methylbutane-1,2,3-triol?
The canonical SMILES for (1R,2S)-1-[3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1-(4-methylphenyl)sulfonylindol-4-yl]-3-methylbutane-1,2,3-triol is Cc1ccc(S(=O)(=O)n2cc(CCO[Si](C)(C)C(C)(C)C)c3c([C@@H](O)[C@H](O)C(C)(C)O)cccc32)cc1.
What is the InChIKey of (1R,2S)-1-[3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1-(4-methylphenyl)sulfonylindol-4-yl]-3-methylbutane-1,2,3-triol?
The InChIKey is SOTQQUBHYIDVQH-FTJBHMTQSA-N. The full InChI is InChI=1S/C28H41NO6SSi/c1-19-12-14-21(15-13-19)36(33,34)29-18-20(16-17-35-37(7,8)27(2,3)4)24-22(10-9-11-23(24)29)25(30)26(31)28(5,6)32/h9-15,18,25-26,30-32H,16-17H2,1-8H3/t25-,26+/m1/s1.
What are the key properties of (1R,2S)-1-[3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1-(4-methylphenyl)sulfonylindol-4-yl]-3-methylbutane-1,2,3-triol?
(1R,2S)-1-[3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1-(4-methylphenyl)sulfonylindol-4-yl]-3-methylbutane-1,2,3-triol has a molecular weight of 547.79 g/mol, XLogP of 4.92, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S)-1-[3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1-(4-methylphenyl)sulfonylindol-4-yl]-3-methylbutane-1,2,3-triol is sourced from PubChem (CID 56934439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).