tert-butyl 4-[(Z)-2-[5-bromo-1-(4-methylphenyl)sulfonylindol-3-yl]-1-fluoroethenyl]-4-methylpiperidine-1-carboxylate

C28H32BrFN2O4S — CID 138979315

IUPACtert-butyl 4-[(Z)-2-[5-bromo-1-(4-methylphenyl)sulfonylindol-3-yl]-1-fluoroethenyl]-4-methylpiperidine-1-carboxylate
SMILESCc1ccc(S(=O)(=O)n2cc(/C=C(\F)C3(C)CCN(C(=O)OC(C)(C)C)CC3)c3cc(Br)ccc32)cc1
InChIInChI=1S/C28H32BrFN2O4S/c1-19-6-9-22(10-7-19)37(34,35)32-18-20(23-17-21(29)8-11-24(23)32)16-25(30)28(5)12-14-31(15-13-28)26(33)36-27(2,3)4/h6-11,16-18H,12-15H2,1-5H3/b25-16-
InChIKeyDZKPZJXXQSEVFI-XYGWBWBKSA-N
MW591.54 g/mol
LogP7.30
Rot. Bonds4

About tert-butyl 4-[(Z)-2-[5-bromo-1-(4-methylphenyl)sulfonylindol-3-yl]-1-fluoroethenyl]-4-methylpiperidine-1-carboxylate

tert-butyl 4-[(Z)-2-[5-bromo-1-(4-methylphenyl)sulfonylindol-3-yl]-1-fluoroethenyl]-4-methylpiperidine-1-carboxylate (PubChem CID 138979315) has the molecular formula C28H32BrFN2O4S and a molecular weight of 591.54 g/mol. Its IUPAC name is tert-butyl 4-[(Z)-2-[5-bromo-1-(4-methylphenyl)sulfonylindol-3-yl]-1-fluoroethenyl]-4-methylpiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(Z)-2-[5-bromo-1-(4-methylphenyl)sulfonylindol-3-yl]-1-fluoroethenyl]-4-methylpiperidine-1-carboxylate
PubChem CID138979315
Molecular FormulaC28H32BrFN2O4S
Molecular Weight591.54 g/mol
Exact Mass590.13
IUPAC Nametert-butyl 4-[(Z)-2-[5-bromo-1-(4-methylphenyl)sulfonylindol-3-yl]-1-fluoroethenyl]-4-methylpiperidine-1-carboxylate
SMILESCc1ccc(S(=O)(=O)n2cc(/C=C(\F)C3(C)CCN(C(=O)OC(C)(C)C)CC3)c3cc(Br)ccc32)cc1
InChIInChI=1S/C28H32BrFN2O4S/c1-19-6-9-22(10-7-19)37(34,35)32-18-20(23-17-21(29)8-11-24(23)32)16-25(30)28(5)12-14-31(15-13-28)26(33)36-27(2,3)4/h6-11,16-18H,12-15H2,1-5H3/b25-16-
InChIKeyDZKPZJXXQSEVFI-XYGWBWBKSA-N
XLogP7.30
TPSA68.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.54
LogP ≤ 57.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 4-[1-(3-bromophenyl)sulfonyl-3-formylindol-5-yl]piperazine-1-carboxylate
CID 118648052
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CID 86649548
tert-butyl 4-[1-(4-methylphenyl)sulfonylindol-4-yl]piperazine-1-carboxylate
CID 171771805
5-bromo-3-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylindole
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tert-butyl 4-(4-bromo-2-methylphenyl)-4-hydroxypiperidine-1-carboxylate
CID 18379530
[(2R)-2-[6-bromo-1-(4-methylphenyl)sulfonylindol-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl] 4-methylbenzenesulfonate
CID 11125206
tert-butyl 3-bromo-6-methylcarbazole-9-carboxylate
CID 21072274
tert-butyl 4-[5-bromo-2-[[2-(4-methylphenyl)sulfonylhydrazinyl]methyl]phenyl]piperazine-1-carboxylate
CID 175386857
tert-butyl 4-carbonofluoridoyl-4-methylpiperidine-1-carboxylate
CID 145108017
tert-butyl 4-[[(2Z)-6-hydroxy-2-[[1-(4-methylphenyl)sulfonylindol-3-yl]methylidene]-3-oxo-1-benzofuran-7-yl]methyl]piperazine-1-carboxylate
CID 86681964
5-methoxy-1-(4-methylphenyl)sulfonylindole-3-carbaldehyde
CID 14403889
5-bromo-1-(4-methylphenyl)sulfonyl-3-pyrimidin-5-ylindole
CID 10002663

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(Z)-2-[5-bromo-1-(4-methylphenyl)sulfonylindol-3-yl]-1-fluoroethenyl]-4-methylpiperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(Z)-2-[5-bromo-1-(4-methylphenyl)sulfonylindol-3-yl]-1-fluoroethenyl]-4-methylpiperidine-1-carboxylate (CID 138979315) is tert-butyl 4-[(Z)-2-[5-bromo-1-(4-methylphenyl)sulfonylindol-3-yl]-1-fluoroethenyl]-4-methylpiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(Z)-2-[5-bromo-1-(4-methylphenyl)sulfonylindol-3-yl]-1-fluoroethenyl]-4-methylpiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(Z)-2-[5-bromo-1-(4-methylphenyl)sulfonylindol-3-yl]-1-fluoroethenyl]-4-methylpiperidine-1-carboxylate is Cc1ccc(S(=O)(=O)n2cc(/C=C(\F)C3(C)CCN(C(=O)OC(C)(C)C)CC3)c3cc(Br)ccc32)cc1.
What is the InChIKey of tert-butyl 4-[(Z)-2-[5-bromo-1-(4-methylphenyl)sulfonylindol-3-yl]-1-fluoroethenyl]-4-methylpiperidine-1-carboxylate?
The InChIKey is DZKPZJXXQSEVFI-XYGWBWBKSA-N. The full InChI is InChI=1S/C28H32BrFN2O4S/c1-19-6-9-22(10-7-19)37(34,35)32-18-20(23-17-21(29)8-11-24(23)32)16-25(30)28(5)12-14-31(15-13-28)26(33)36-27(2,3)4/h6-11,16-18H,12-15H2,1-5H3/b25-16-.
What are the key properties of tert-butyl 4-[(Z)-2-[5-bromo-1-(4-methylphenyl)sulfonylindol-3-yl]-1-fluoroethenyl]-4-methylpiperidine-1-carboxylate?
tert-butyl 4-[(Z)-2-[5-bromo-1-(4-methylphenyl)sulfonylindol-3-yl]-1-fluoroethenyl]-4-methylpiperidine-1-carboxylate has a molecular weight of 591.54 g/mol, XLogP of 7.30, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(Z)-2-[5-bromo-1-(4-methylphenyl)sulfonylindol-3-yl]-1-fluoroethenyl]-4-methylpiperidine-1-carboxylate is sourced from PubChem (CID 138979315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).