2-[1-(4-methylphenyl)sulfonyl-4-[4-methyl-5-tri(propan-2-yl)silyloxyfuran-2-yl]indol-3-yl]acetonitrile

C31H38N2O4SSi — CID 11444406

IUPAC2-[1-(4-methylphenyl)sulfonyl-4-[4-methyl-5-tri(propan-2-yl)silyloxyfuran-2-yl]indol-3-yl]acetonitrile
SMILESCc1ccc(S(=O)(=O)n2cc(CC#N)c3c(-c4cc(C)c(O[Si](C(C)C)(C(C)C)C(C)C)o4)cccc32)cc1
InChIInChI=1S/C31H38N2O4SSi/c1-20(2)39(21(3)4,22(5)6)37-31-24(8)18-29(36-31)27-10-9-11-28-30(27)25(16-17-32)19-33(28)38(34,35)26-14-12-23(7)13-15-26/h9-15,18-22H,16H2,1-8H3
InChIKeyWSCCWFNEBZHUCS-UHFFFAOYSA-N
MW562.81 g/mol
LogP8.38
Rot. Bonds9

About 2-[1-(4-methylphenyl)sulfonyl-4-[4-methyl-5-tri(propan-2-yl)silyloxyfuran-2-yl]indol-3-yl]acetonitrile

2-[1-(4-methylphenyl)sulfonyl-4-[4-methyl-5-tri(propan-2-yl)silyloxyfuran-2-yl]indol-3-yl]acetonitrile (PubChem CID 11444406) has the molecular formula C31H38N2O4SSi and a molecular weight of 562.81 g/mol. Its IUPAC name is 2-[1-(4-methylphenyl)sulfonyl-4-[4-methyl-5-tri(propan-2-yl)silyloxyfuran-2-yl]indol-3-yl]acetonitrile.

Molecular Properties

Compound Name2-[1-(4-methylphenyl)sulfonyl-4-[4-methyl-5-tri(propan-2-yl)silyloxyfuran-2-yl]indol-3-yl]acetonitrile
PubChem CID11444406
Molecular FormulaC31H38N2O4SSi
Molecular Weight562.81 g/mol
Exact Mass562.23
IUPAC Name2-[1-(4-methylphenyl)sulfonyl-4-[4-methyl-5-tri(propan-2-yl)silyloxyfuran-2-yl]indol-3-yl]acetonitrile
SMILESCc1ccc(S(=O)(=O)n2cc(CC#N)c3c(-c4cc(C)c(O[Si](C(C)C)(C(C)C)C(C)C)o4)cccc32)cc1
InChIInChI=1S/C31H38N2O4SSi/c1-20(2)39(21(3)4,22(5)6)37-31-24(8)18-29(36-31)27-10-9-11-28-30(27)25(16-17-32)19-33(28)38(34,35)26-14-12-23(7)13-15-26/h9-15,18-22H,16H2,1-8H3
InChIKeyWSCCWFNEBZHUCS-UHFFFAOYSA-N
XLogP8.38
TPSA85.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.81
LogP ≤ 58.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[4-methyl-1-(4-methylphenyl)sulfonylpyrrol-2-yl]acetonitrile
CID 71659525
2-[7-methoxy-1-(4-methylphenyl)sulfonylindol-4-yl]acetonitrile
CID 13088187
(1R,2S)-1-[3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1-(4-methylphenyl)sulfonylindol-4-yl]-3-methylbutane-1,2,3-triol
CID 56934439
2-[4-[2-(benzenesulfonyl)ethynyl]-1-(4-methylphenyl)sulfonylindol-3-yl]ethoxy-tert-butyl-dimethylsilane
CID 162412592
tert-butyl-dimethyl-[2-[1-(4-methylphenyl)sulfonylindol-3-yl]ethoxy]silane
CID 11453175
2-[1-(4-methylphenyl)sulfonylimidazol-4-yl]acetonitrile
CID 70038414
4-(bromomethyl)-1-(4-methylphenyl)sulfonylindole
CID 13044879
3-bromo-1-(4-methylphenyl)sulfonyl-4-prop-2-enylindole
CID 11280729
methyl (2S)-2-amino-3-[1-(4-methylphenyl)sulfonyl-4-nitroindol-3-yl]propanoate
CID 90443816
2-[2,3,5-trimethyl-4-[[1-(4-methylphenyl)sulfonyl-3-propan-2-ylpyrrolo[3,2-b]pyridin-5-yl]methyl]phenoxy]acetonitrile
CID 162696933
[3-(4-methylphenyl)sulfonyl-9-oxo-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),11-pentaen-12-yl] 4-methylbenzenesulfonate
CID 10529639
1-(4-methylphenyl)sulfonyl-3-pyridin-2-ylindole
CID 11244980

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-methylphenyl)sulfonyl-4-[4-methyl-5-tri(propan-2-yl)silyloxyfuran-2-yl]indol-3-yl]acetonitrile?
The IUPAC name of 2-[1-(4-methylphenyl)sulfonyl-4-[4-methyl-5-tri(propan-2-yl)silyloxyfuran-2-yl]indol-3-yl]acetonitrile (CID 11444406) is 2-[1-(4-methylphenyl)sulfonyl-4-[4-methyl-5-tri(propan-2-yl)silyloxyfuran-2-yl]indol-3-yl]acetonitrile.
What is the SMILES notation for 2-[1-(4-methylphenyl)sulfonyl-4-[4-methyl-5-tri(propan-2-yl)silyloxyfuran-2-yl]indol-3-yl]acetonitrile?
The canonical SMILES for 2-[1-(4-methylphenyl)sulfonyl-4-[4-methyl-5-tri(propan-2-yl)silyloxyfuran-2-yl]indol-3-yl]acetonitrile is Cc1ccc(S(=O)(=O)n2cc(CC#N)c3c(-c4cc(C)c(O[Si](C(C)C)(C(C)C)C(C)C)o4)cccc32)cc1.
What is the InChIKey of 2-[1-(4-methylphenyl)sulfonyl-4-[4-methyl-5-tri(propan-2-yl)silyloxyfuran-2-yl]indol-3-yl]acetonitrile?
The InChIKey is WSCCWFNEBZHUCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38N2O4SSi/c1-20(2)39(21(3)4,22(5)6)37-31-24(8)18-29(36-31)27-10-9-11-28-30(27)25(16-17-32)19-33(28)38(34,35)26-14-12-23(7)13-15-26/h9-15,18-22H,16H2,1-8H3.
What are the key properties of 2-[1-(4-methylphenyl)sulfonyl-4-[4-methyl-5-tri(propan-2-yl)silyloxyfuran-2-yl]indol-3-yl]acetonitrile?
2-[1-(4-methylphenyl)sulfonyl-4-[4-methyl-5-tri(propan-2-yl)silyloxyfuran-2-yl]indol-3-yl]acetonitrile has a molecular weight of 562.81 g/mol, XLogP of 8.38, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-methylphenyl)sulfonyl-4-[4-methyl-5-tri(propan-2-yl)silyloxyfuran-2-yl]indol-3-yl]acetonitrile is sourced from PubChem (CID 11444406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).