tert-butyl 3-[1-[2-(trifluoromethoxy)phenyl]sulfonylindol-5-yl]azetidine-1-carboxylate

C23H23F3N2O5S — CID 25070564

IUPACtert-butyl 3-[1-[2-(trifluoromethoxy)phenyl]sulfonylindol-5-yl]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(c2ccc3c(ccn3S(=O)(=O)c3ccccc3OC(F)(F)F)c2)C1
InChIInChI=1S/C23H23F3N2O5S/c1-22(2,3)33-21(29)27-13-17(14-27)15-8-9-18-16(12-15)10-11-28(18)34(30,31)20-7-5-4-6-19(20)32-23(24,25)26/h4-12,17H,13-14H2,1-3H3
InChIKeyMDUYVIHFIOGVAU-UHFFFAOYSA-N
MW496.51 g/mol
LogP5.11
Rot. Bonds4

About tert-butyl 3-[1-[2-(trifluoromethoxy)phenyl]sulfonylindol-5-yl]azetidine-1-carboxylate

tert-butyl 3-[1-[2-(trifluoromethoxy)phenyl]sulfonylindol-5-yl]azetidine-1-carboxylate (PubChem CID 25070564) has the molecular formula C23H23F3N2O5S and a molecular weight of 496.51 g/mol. Its IUPAC name is tert-butyl 3-[1-[2-(trifluoromethoxy)phenyl]sulfonylindol-5-yl]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[1-[2-(trifluoromethoxy)phenyl]sulfonylindol-5-yl]azetidine-1-carboxylate
PubChem CID25070564
Molecular FormulaC23H23F3N2O5S
Molecular Weight496.51 g/mol
Exact Mass496.13
IUPAC Nametert-butyl 3-[1-[2-(trifluoromethoxy)phenyl]sulfonylindol-5-yl]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(c2ccc3c(ccn3S(=O)(=O)c3ccccc3OC(F)(F)F)c2)C1
InChIInChI=1S/C23H23F3N2O5S/c1-22(2,3)33-21(29)27-13-17(14-27)15-8-9-18-16(12-15)10-11-28(18)34(30,31)20-7-5-4-6-19(20)32-23(24,25)26/h4-12,17H,13-14H2,1-3H3
InChIKeyMDUYVIHFIOGVAU-UHFFFAOYSA-N
XLogP5.11
TPSA77.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.51
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl 3-[3-chloro-4-(trifluoromethoxy)phenyl]azetidine-1-carboxylate
CID 147700416
tert-butyl 3-[4-(benzenesulfonyl)phenyl]azetidine-1-carboxylate
CID 162745981
tert-butyl 4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]piperidine-1-carboxylate
CID 138973947
tert-butyl 3-(3-methoxyphenyl)azetidine-1-carboxylate
CID 171716686
tert-butyl 3-[4-(1,1,2-trifluoropropan-2-yloxy)phenyl]azetidine-1-carboxylate
CID 175461867
tert-butyl 3-(3-bromo-4-chlorophenyl)azetidine-1-carboxylate
CID 172992187
tert-butyl 3-(4-fluoro-3-methoxycarbonylphenyl)azetidine-1-carboxylate
CID 176576432
tert-butyl (2S,4R)-2-formamido-4-[[2-(trifluoromethoxy)phenyl]sulfonylamino]pyrrolidine-1-carboxylate
CID 168872983
3-(4-fluorophenyl)-1-[2-(trifluoromethoxy)phenyl]sulfonylazepane
CID 121146381
tert-butyl 3-(3-bromo-4-cyclopropylphenyl)azetidine-1-carboxylate
CID 172992190
tert-butyl 3-[4-[3-(trifluoromethyl)azetidin-1-yl]phenyl]azetidine-1-carboxylate
CID 162745692
tert-butyl 4-(1-methylindol-6-yl)piperidine-1-carboxylate
CID 177057091

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[1-[2-(trifluoromethoxy)phenyl]sulfonylindol-5-yl]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[1-[2-(trifluoromethoxy)phenyl]sulfonylindol-5-yl]azetidine-1-carboxylate (CID 25070564) is tert-butyl 3-[1-[2-(trifluoromethoxy)phenyl]sulfonylindol-5-yl]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[1-[2-(trifluoromethoxy)phenyl]sulfonylindol-5-yl]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[1-[2-(trifluoromethoxy)phenyl]sulfonylindol-5-yl]azetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(c2ccc3c(ccn3S(=O)(=O)c3ccccc3OC(F)(F)F)c2)C1.
What is the InChIKey of tert-butyl 3-[1-[2-(trifluoromethoxy)phenyl]sulfonylindol-5-yl]azetidine-1-carboxylate?
The InChIKey is MDUYVIHFIOGVAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F3N2O5S/c1-22(2,3)33-21(29)27-13-17(14-27)15-8-9-18-16(12-15)10-11-28(18)34(30,31)20-7-5-4-6-19(20)32-23(24,25)26/h4-12,17H,13-14H2,1-3H3.
What are the key properties of tert-butyl 3-[1-[2-(trifluoromethoxy)phenyl]sulfonylindol-5-yl]azetidine-1-carboxylate?
tert-butyl 3-[1-[2-(trifluoromethoxy)phenyl]sulfonylindol-5-yl]azetidine-1-carboxylate has a molecular weight of 496.51 g/mol, XLogP of 5.11, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[1-[2-(trifluoromethoxy)phenyl]sulfonylindol-5-yl]azetidine-1-carboxylate is sourced from PubChem (CID 25070564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).