tert-butyl (3S)-5-methyl-2-oxo-3-phenyl-3-(trifluoromethylsulfanyl)indole-1-carboxylate

C21H20F3NO3S — CID 102236027

IUPACtert-butyl (3S)-5-methyl-2-oxo-3-phenyl-3-(trifluoromethylsulfanyl)indole-1-carboxylate
SMILESCc1ccc2c(c1)[C@@](SC(F)(F)F)(c1ccccc1)C(=O)N2C(=O)OC(C)(C)C
InChIInChI=1S/C21H20F3NO3S/c1-13-10-11-16-15(12-13)20(29-21(22,23)24,14-8-6-5-7-9-14)17(26)25(16)18(27)28-19(2,3)4/h5-12H,1-4H3/t20-/m0/s1
InChIKeyFOIYXURWWRVXIR-FQEVSTJZSA-N
MW423.46 g/mol
LogP5.77
Rot. Bonds2

About tert-butyl (3S)-5-methyl-2-oxo-3-phenyl-3-(trifluoromethylsulfanyl)indole-1-carboxylate

tert-butyl (3S)-5-methyl-2-oxo-3-phenyl-3-(trifluoromethylsulfanyl)indole-1-carboxylate (PubChem CID 102236027) has the molecular formula C21H20F3NO3S and a molecular weight of 423.46 g/mol. Its IUPAC name is tert-butyl (3S)-5-methyl-2-oxo-3-phenyl-3-(trifluoromethylsulfanyl)indole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-5-methyl-2-oxo-3-phenyl-3-(trifluoromethylsulfanyl)indole-1-carboxylate
PubChem CID102236027
Molecular FormulaC21H20F3NO3S
Molecular Weight423.46 g/mol
Exact Mass423.11
IUPAC Nametert-butyl (3S)-5-methyl-2-oxo-3-phenyl-3-(trifluoromethylsulfanyl)indole-1-carboxylate
SMILESCc1ccc2c(c1)[C@@](SC(F)(F)F)(c1ccccc1)C(=O)N2C(=O)OC(C)(C)C
InChIInChI=1S/C21H20F3NO3S/c1-13-10-11-16-15(12-13)20(29-21(22,23)24,14-8-6-5-7-9-14)17(26)25(16)18(27)28-19(2,3)4/h5-12H,1-4H3/t20-/m0/s1
InChIKeyFOIYXURWWRVXIR-FQEVSTJZSA-N
XLogP5.77
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.46
LogP ≤ 55.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl (3S)-5-methyl-2-oxo-3-phenyl-3-phenylsulfanylindole-1-carboxylate
CID 132530946
tert-butyl (3S)-3-(4-fluorophenyl)-5-methyl-2-oxo-3-phenylsulfanylindole-1-carboxylate
CID 134848064
tert-butyl (3S)-3-(4-chlorophenyl)-2-oxo-3-(trifluoromethylsulfanyl)indole-1-carboxylate
CID 102236029
tert-butyl (3S)-5-methoxy-2-oxo-3-phenyl-3-phenylsulfanylindole-1-carboxylate
CID 102488067
tert-butyl (3R)-3-(3,5-dimethylphenyl)-2-oxo-3-phenylsulfanylindole-1-carboxylate
CID 102488062
tert-butyl (3S)-3-(3,5-dimethylphenyl)-2-oxo-3-phenylsulfanylindole-1-carboxylate
CID 102488063
tert-butyl (3R)-3-(4-chlorophenyl)sulfanyl-3-(3,5-dimethylphenyl)-2-oxoindole-1-carboxylate
CID 102488073
tert-butyl (3S)-3-(hydroxymethyl)-3-[(4-methylphenyl)methyl]-2-oxoindole-1-carboxylate
CID 46867697
tert-butyl (3R)-3-nitro-2-oxo-3-phenylindole-1-carboxylate
CID 164681239
tert-butyl (3R)-3-(2-methylprop-1-enyl)-2-oxo-3-phenylindole-1-carboxylate
CID 132549126
tert-butyl 3-[(3S)-1-(3-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-2-oxo-3-phenylindole-1-carboxylate
CID 139259437
tert-butyl 3-[(3S)-2,5-dioxo-1-phenylpyrrolidin-3-yl]-5-fluoro-2-oxo-3-phenylindole-1-carboxylate
CID 139259450

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-5-methyl-2-oxo-3-phenyl-3-(trifluoromethylsulfanyl)indole-1-carboxylate?
The IUPAC name of tert-butyl (3S)-5-methyl-2-oxo-3-phenyl-3-(trifluoromethylsulfanyl)indole-1-carboxylate (CID 102236027) is tert-butyl (3S)-5-methyl-2-oxo-3-phenyl-3-(trifluoromethylsulfanyl)indole-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-5-methyl-2-oxo-3-phenyl-3-(trifluoromethylsulfanyl)indole-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-5-methyl-2-oxo-3-phenyl-3-(trifluoromethylsulfanyl)indole-1-carboxylate is Cc1ccc2c(c1)[C@@](SC(F)(F)F)(c1ccccc1)C(=O)N2C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (3S)-5-methyl-2-oxo-3-phenyl-3-(trifluoromethylsulfanyl)indole-1-carboxylate?
The InChIKey is FOIYXURWWRVXIR-FQEVSTJZSA-N. The full InChI is InChI=1S/C21H20F3NO3S/c1-13-10-11-16-15(12-13)20(29-21(22,23)24,14-8-6-5-7-9-14)17(26)25(16)18(27)28-19(2,3)4/h5-12H,1-4H3/t20-/m0/s1.
What are the key properties of tert-butyl (3S)-5-methyl-2-oxo-3-phenyl-3-(trifluoromethylsulfanyl)indole-1-carboxylate?
tert-butyl (3S)-5-methyl-2-oxo-3-phenyl-3-(trifluoromethylsulfanyl)indole-1-carboxylate has a molecular weight of 423.46 g/mol, XLogP of 5.77, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-5-methyl-2-oxo-3-phenyl-3-(trifluoromethylsulfanyl)indole-1-carboxylate is sourced from PubChem (CID 102236027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).