tert-butyl 2-[1-fluoro-2-[1-(4-methylphenyl)sulfonylindol-3-yl]ethenyl]piperidine-1-carboxylate

C27H31FN2O4S — CID 146165539

IUPACtert-butyl 2-[1-fluoro-2-[1-(4-methylphenyl)sulfonylindol-3-yl]ethenyl]piperidine-1-carboxylate
SMILESCc1ccc(S(=O)(=O)n2cc(C=C(F)C3CCCCN3C(=O)OC(C)(C)C)c3ccccc32)cc1
InChIInChI=1S/C27H31FN2O4S/c1-19-12-14-21(15-13-19)35(32,33)30-18-20(22-9-5-6-10-24(22)30)17-23(28)25-11-7-8-16-29(25)26(31)34-27(2,3)4/h5-6,9-10,12-15,17-18,25H,7-8,11,16H2,1-4H3
InChIKeyDHUNLRTUJLQFQI-UHFFFAOYSA-N
MW498.62 g/mol
LogP6.29
Rot. Bonds4

About tert-butyl 2-[1-fluoro-2-[1-(4-methylphenyl)sulfonylindol-3-yl]ethenyl]piperidine-1-carboxylate

tert-butyl 2-[1-fluoro-2-[1-(4-methylphenyl)sulfonylindol-3-yl]ethenyl]piperidine-1-carboxylate (PubChem CID 146165539) has the molecular formula C27H31FN2O4S and a molecular weight of 498.62 g/mol. Its IUPAC name is tert-butyl 2-[1-fluoro-2-[1-(4-methylphenyl)sulfonylindol-3-yl]ethenyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[1-fluoro-2-[1-(4-methylphenyl)sulfonylindol-3-yl]ethenyl]piperidine-1-carboxylate
PubChem CID146165539
Molecular FormulaC27H31FN2O4S
Molecular Weight498.62 g/mol
Exact Mass498.20
IUPAC Nametert-butyl 2-[1-fluoro-2-[1-(4-methylphenyl)sulfonylindol-3-yl]ethenyl]piperidine-1-carboxylate
SMILESCc1ccc(S(=O)(=O)n2cc(C=C(F)C3CCCCN3C(=O)OC(C)(C)C)c3ccccc32)cc1
InChIInChI=1S/C27H31FN2O4S/c1-19-12-14-21(15-13-19)35(32,33)30-18-20(22-9-5-6-10-24(22)30)17-23(28)25-11-7-8-16-29(25)26(31)34-27(2,3)4/h5-6,9-10,12-15,17-18,25H,7-8,11,16H2,1-4H3
InChIKeyDHUNLRTUJLQFQI-UHFFFAOYSA-N
XLogP6.29
TPSA68.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.62
LogP ≤ 56.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[1-fluoro-2-[1-(4-methylphenyl)sulfonylindol-3-yl]ethenyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[1-fluoro-2-[1-(4-methylphenyl)sulfonylindol-3-yl]ethenyl]piperidine-1-carboxylate (CID 146165539) is tert-butyl 2-[1-fluoro-2-[1-(4-methylphenyl)sulfonylindol-3-yl]ethenyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[1-fluoro-2-[1-(4-methylphenyl)sulfonylindol-3-yl]ethenyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[1-fluoro-2-[1-(4-methylphenyl)sulfonylindol-3-yl]ethenyl]piperidine-1-carboxylate is Cc1ccc(S(=O)(=O)n2cc(C=C(F)C3CCCCN3C(=O)OC(C)(C)C)c3ccccc32)cc1.
What is the InChIKey of tert-butyl 2-[1-fluoro-2-[1-(4-methylphenyl)sulfonylindol-3-yl]ethenyl]piperidine-1-carboxylate?
The InChIKey is DHUNLRTUJLQFQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31FN2O4S/c1-19-12-14-21(15-13-19)35(32,33)30-18-20(22-9-5-6-10-24(22)30)17-23(28)25-11-7-8-16-29(25)26(31)34-27(2,3)4/h5-6,9-10,12-15,17-18,25H,7-8,11,16H2,1-4H3.
What are the key properties of tert-butyl 2-[1-fluoro-2-[1-(4-methylphenyl)sulfonylindol-3-yl]ethenyl]piperidine-1-carboxylate?
tert-butyl 2-[1-fluoro-2-[1-(4-methylphenyl)sulfonylindol-3-yl]ethenyl]piperidine-1-carboxylate has a molecular weight of 498.62 g/mol, XLogP of 6.29, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[1-fluoro-2-[1-(4-methylphenyl)sulfonylindol-3-yl]ethenyl]piperidine-1-carboxylate is sourced from PubChem (CID 146165539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).