tert-butyl 4-[5-(3-fluorophenyl)sulfonylindol-1-yl]piperidine-1-carboxylate;hydrochloride

C24H28ClFN2O4S — CID 69234975

IUPACtert-butyl 4-[5-(3-fluorophenyl)sulfonylindol-1-yl]piperidine-1-carboxylate;hydrochloride
SMILESCC(C)(C)OC(=O)N1CCC(n2ccc3cc(S(=O)(=O)c4cccc(F)c4)ccc32)CC1.Cl
InChIInChI=1S/C24H27FN2O4S.ClH/c1-24(2,3)31-23(28)26-12-10-19(11-13-26)27-14-9-17-15-21(7-8-22(17)27)32(29,30)20-6-4-5-18(25)16-20;/h4-9,14-16,19H,10-13H2,1-3H3;1H
InChIKeyVPDPQJJCDIRGCH-UHFFFAOYSA-N
MW495.02 g/mol
LogP5.61
Rot. Bonds3

About tert-butyl 4-[5-(3-fluorophenyl)sulfonylindol-1-yl]piperidine-1-carboxylate;hydrochloride

tert-butyl 4-[5-(3-fluorophenyl)sulfonylindol-1-yl]piperidine-1-carboxylate;hydrochloride (PubChem CID 69234975) has the molecular formula C24H28ClFN2O4S and a molecular weight of 495.02 g/mol. Its IUPAC name is tert-butyl 4-[5-(3-fluorophenyl)sulfonylindol-1-yl]piperidine-1-carboxylate;hydrochloride.

Molecular Properties

Compound Nametert-butyl 4-[5-(3-fluorophenyl)sulfonylindol-1-yl]piperidine-1-carboxylate;hydrochloride
PubChem CID69234975
Molecular FormulaC24H28ClFN2O4S
Molecular Weight495.02 g/mol
Exact Mass494.14
IUPAC Nametert-butyl 4-[5-(3-fluorophenyl)sulfonylindol-1-yl]piperidine-1-carboxylate;hydrochloride
SMILESCC(C)(C)OC(=O)N1CCC(n2ccc3cc(S(=O)(=O)c4cccc(F)c4)ccc32)CC1.Cl
InChIInChI=1S/C24H27FN2O4S.ClH/c1-24(2,3)31-23(28)26-12-10-19(11-13-26)27-14-9-17-15-21(7-8-22(17)27)32(29,30)20-6-4-5-18(25)16-20;/h4-9,14-16,19H,10-13H2,1-3H3;1H
InChIKeyVPDPQJJCDIRGCH-UHFFFAOYSA-N
XLogP5.61
TPSA68.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.02
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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tert-butyl (3R)-3-[(3-fluorophenyl)methyl]pyrrolidine-1-carboxylate
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3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]sulfamoyl]benzoic acid
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tert-butyl 3-(hydroxymethyl)-4-indol-1-ylpiperidine-1-carboxylate
CID 69269361
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tert-butyl 4-[[6-(5-methylsulfonylindol-1-yl)-3-pyridinyl]amino]piperidine-1-carboxylate
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CID 174847393

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-(3-fluorophenyl)sulfonylindol-1-yl]piperidine-1-carboxylate;hydrochloride?
The IUPAC name of tert-butyl 4-[5-(3-fluorophenyl)sulfonylindol-1-yl]piperidine-1-carboxylate;hydrochloride (CID 69234975) is tert-butyl 4-[5-(3-fluorophenyl)sulfonylindol-1-yl]piperidine-1-carboxylate;hydrochloride.
What is the SMILES notation for tert-butyl 4-[5-(3-fluorophenyl)sulfonylindol-1-yl]piperidine-1-carboxylate;hydrochloride?
The canonical SMILES for tert-butyl 4-[5-(3-fluorophenyl)sulfonylindol-1-yl]piperidine-1-carboxylate;hydrochloride is CC(C)(C)OC(=O)N1CCC(n2ccc3cc(S(=O)(=O)c4cccc(F)c4)ccc32)CC1.Cl.
What is the InChIKey of tert-butyl 4-[5-(3-fluorophenyl)sulfonylindol-1-yl]piperidine-1-carboxylate;hydrochloride?
The InChIKey is VPDPQJJCDIRGCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27FN2O4S.ClH/c1-24(2,3)31-23(28)26-12-10-19(11-13-26)27-14-9-17-15-21(7-8-22(17)27)32(29,30)20-6-4-5-18(25)16-20;/h4-9,14-16,19H,10-13H2,1-3H3;1H.
What are the key properties of tert-butyl 4-[5-(3-fluorophenyl)sulfonylindol-1-yl]piperidine-1-carboxylate;hydrochloride?
tert-butyl 4-[5-(3-fluorophenyl)sulfonylindol-1-yl]piperidine-1-carboxylate;hydrochloride has a molecular weight of 495.02 g/mol, XLogP of 5.61, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[5-(3-fluorophenyl)sulfonylindol-1-yl]piperidine-1-carboxylate;hydrochloride is sourced from PubChem (CID 69234975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).