tert-butyl 4-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]pyrazole-1-carboxylate

C22H20FN3O4S — CID 118060266

IUPACtert-butyl 4-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]pyrazole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1cc(-c2cn(S(=O)(=O)c3ccccc3)c3cc(F)ccc23)cn1
InChIInChI=1S/C22H20FN3O4S/c1-22(2,3)30-21(27)25-13-15(12-24-25)19-14-26(20-11-16(23)9-10-18(19)20)31(28,29)17-7-5-4-6-8-17/h4-14H,1-3H3
InChIKeyPHRZXDWAWWIDLP-UHFFFAOYSA-N
MW441.48 g/mol
LogP4.66
Rot. Bonds3

About tert-butyl 4-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]pyrazole-1-carboxylate

tert-butyl 4-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]pyrazole-1-carboxylate (PubChem CID 118060266) has the molecular formula C22H20FN3O4S and a molecular weight of 441.48 g/mol. Its IUPAC name is tert-butyl 4-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]pyrazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]pyrazole-1-carboxylate
PubChem CID118060266
Molecular FormulaC22H20FN3O4S
Molecular Weight441.48 g/mol
Exact Mass441.12
IUPAC Nametert-butyl 4-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]pyrazole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1cc(-c2cn(S(=O)(=O)c3ccccc3)c3cc(F)ccc23)cn1
InChIInChI=1S/C22H20FN3O4S/c1-22(2,3)30-21(27)25-13-15(12-24-25)19-14-26(20-11-16(23)9-10-18(19)20)31(28,29)17-7-5-4-6-8-17/h4-14H,1-3H3
InChIKeyPHRZXDWAWWIDLP-UHFFFAOYSA-N
XLogP4.66
TPSA83.19 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.48
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

4-(1-Benzenesulfonyl-1H-indol-3-yl)-3,6-dihydro-2H-pyridine-1-carboxylic acid tert-butyl ester
CID 44388986
US11787780, Example 137
CID 167337328
US11787780, Example 135
CID 167337357
N-[[1-[(2,3-difluorophenyl)methyl]triazol-4-yl]methyl]-N-[[1-(4-methylphenyl)sulfonylindol-3-yl]methyl]acetamide
CID 145950039
N-[[1-[(2,3-difluorophenyl)methyl]triazol-4-yl]methyl]-2,2,2-trifluoro-N-[[1-(4-methylphenyl)sulfonylindol-3-yl]methyl]acetamide
CID 145957432
US20250101019, Example 17
CID 172398839
Tert-butyl 2-[1-fluoro-2-[1-(4-methylphenyl)sulfonylindol-3-yl]ethenyl]piperidine-1-carboxylate
CID 146165539
1-(p-Toluenesulfonyl)-N-(tert-butoxycarbonyl)tryptamine
CID 11441383
3-(1-{[1-(Difluoromethyl)-5-methyl-1H-pyrazol-4-YL]sulfonyl}piperidin-4-YL)-2-methyl-1-[(2-methylphenyl)methyl]-1H-indole
CID 50779315
3-(1-{[1-(Difluoromethyl)-5-methyl-1H-pyrazol-4-YL]sulfonyl}piperidin-4-YL)-1-[(4-fluorophenyl)methyl]-2-methyl-1H-indole
CID 50779839
1-ethyl-N-[2-(5-fluoro-1H-indol-3-yl)ethyl]pyrazole-4-sulfonamide
CID 56793257
Tert-butyl 4-[1-(4-fluorophenyl)-5-(1-methylpyrazol-4-yl)indol-3-yl]piperidine-1-carboxylate
CID 10885233

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]pyrazole-1-carboxylate?
The IUPAC name of tert-butyl 4-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]pyrazole-1-carboxylate (CID 118060266) is tert-butyl 4-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]pyrazole-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]pyrazole-1-carboxylate?
The canonical SMILES for tert-butyl 4-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]pyrazole-1-carboxylate is CC(C)(C)OC(=O)n1cc(-c2cn(S(=O)(=O)c3ccccc3)c3cc(F)ccc23)cn1.
What is the InChIKey of tert-butyl 4-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]pyrazole-1-carboxylate?
The InChIKey is PHRZXDWAWWIDLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FN3O4S/c1-22(2,3)30-21(27)25-13-15(12-24-25)19-14-26(20-11-16(23)9-10-18(19)20)31(28,29)17-7-5-4-6-8-17/h4-14H,1-3H3.
What are the key properties of tert-butyl 4-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]pyrazole-1-carboxylate?
tert-butyl 4-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]pyrazole-1-carboxylate has a molecular weight of 441.48 g/mol, XLogP of 4.66, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]pyrazole-1-carboxylate is sourced from PubChem (CID 118060266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).