tert-butyl (3S)-3-(4-chlorophenyl)-2-oxo-3-(trifluoromethylsulfanyl)indole-1-carboxylate

C20H17ClF3NO3S — CID 102236029

IUPACtert-butyl (3S)-3-(4-chlorophenyl)-2-oxo-3-(trifluoromethylsulfanyl)indole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C(=O)[C@](SC(F)(F)F)(c2ccc(Cl)cc2)c2ccccc21
InChIInChI=1S/C20H17ClF3NO3S/c1-18(2,3)28-17(27)25-15-7-5-4-6-14(15)19(16(25)26,29-20(22,23)24)12-8-10-13(21)11-9-12/h4-11H,1-3H3/t19-/m0/s1
InChIKeyPCKBLEIOUBNMMW-IBGZPJMESA-N
MW443.87 g/mol
LogP6.12
Rot. Bonds2

About tert-butyl (3S)-3-(4-chlorophenyl)-2-oxo-3-(trifluoromethylsulfanyl)indole-1-carboxylate

tert-butyl (3S)-3-(4-chlorophenyl)-2-oxo-3-(trifluoromethylsulfanyl)indole-1-carboxylate (PubChem CID 102236029) has the molecular formula C20H17ClF3NO3S and a molecular weight of 443.87 g/mol. Its IUPAC name is tert-butyl (3S)-3-(4-chlorophenyl)-2-oxo-3-(trifluoromethylsulfanyl)indole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-(4-chlorophenyl)-2-oxo-3-(trifluoromethylsulfanyl)indole-1-carboxylate
PubChem CID102236029
Molecular FormulaC20H17ClF3NO3S
Molecular Weight443.87 g/mol
Exact Mass443.06
IUPAC Nametert-butyl (3S)-3-(4-chlorophenyl)-2-oxo-3-(trifluoromethylsulfanyl)indole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C(=O)[C@](SC(F)(F)F)(c2ccc(Cl)cc2)c2ccccc21
InChIInChI=1S/C20H17ClF3NO3S/c1-18(2,3)28-17(27)25-15-7-5-4-6-14(15)19(16(25)26,29-20(22,23)24)12-8-10-13(21)11-9-12/h4-11H,1-3H3/t19-/m0/s1
InChIKeyPCKBLEIOUBNMMW-IBGZPJMESA-N
XLogP6.12
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.87
LogP ≤ 56.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze tert-butyl (3S)-3-(4-chlorophenyl)-2-oxo-3-(trifluoromethylsulfanyl)indole-1-carboxylate with MolForge

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Related Compounds

tert-butyl (3S)-5-methyl-2-oxo-3-phenyl-3-(trifluoromethylsulfanyl)indole-1-carboxylate
CID 102236027
tert-butyl (3R)-3-(4-chlorophenyl)sulfanyl-3-(3,5-dimethylphenyl)-2-oxoindole-1-carboxylate
CID 102488073
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 (3S)-3-(4-fluorophenyl)-5-methyl-2-oxo-3-phenylsulfanylindole-1-carboxylate
CID 134848064
tert-butyl (3R)-3-(butylamino)-2-oxo-3-phenylindole-1-carboxylate
CID 122496564
tert-butyl (3S)-5-methyl-2-oxo-3-phenyl-3-phenylsulfanylindole-1-carboxylate
CID 132530946
tert-butyl (3S)-3-(3-chlorophenyl)-2-oxo-3-(3-oxobutyl)indole-1-carboxylate
CID 164676854
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-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]-2-oxo-3-phenylindole-1-carboxylate
CID 139259435
tert-butyl 2-oxospiro[indole-3,4'-piperidine]-1-carboxylate
CID 69184428

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-(4-chlorophenyl)-2-oxo-3-(trifluoromethylsulfanyl)indole-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-(4-chlorophenyl)-2-oxo-3-(trifluoromethylsulfanyl)indole-1-carboxylate (CID 102236029) is tert-butyl (3S)-3-(4-chlorophenyl)-2-oxo-3-(trifluoromethylsulfanyl)indole-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-(4-chlorophenyl)-2-oxo-3-(trifluoromethylsulfanyl)indole-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-(4-chlorophenyl)-2-oxo-3-(trifluoromethylsulfanyl)indole-1-carboxylate is CC(C)(C)OC(=O)N1C(=O)[C@](SC(F)(F)F)(c2ccc(Cl)cc2)c2ccccc21.
What is the InChIKey of tert-butyl (3S)-3-(4-chlorophenyl)-2-oxo-3-(trifluoromethylsulfanyl)indole-1-carboxylate?
The InChIKey is PCKBLEIOUBNMMW-IBGZPJMESA-N. The full InChI is InChI=1S/C20H17ClF3NO3S/c1-18(2,3)28-17(27)25-15-7-5-4-6-14(15)19(16(25)26,29-20(22,23)24)12-8-10-13(21)11-9-12/h4-11H,1-3H3/t19-/m0/s1.
What are the key properties of tert-butyl (3S)-3-(4-chlorophenyl)-2-oxo-3-(trifluoromethylsulfanyl)indole-1-carboxylate?
tert-butyl (3S)-3-(4-chlorophenyl)-2-oxo-3-(trifluoromethylsulfanyl)indole-1-carboxylate has a molecular weight of 443.87 g/mol, XLogP of 6.12, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-(4-chlorophenyl)-2-oxo-3-(trifluoromethylsulfanyl)indole-1-carboxylate is sourced from PubChem (CID 102236029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).