tert-butyl (3S)-3-(4-fluorophenyl)-5-methyl-2-oxo-3-phenylsulfanylindole-1-carboxylate

C26H24FNO3S — CID 134848064

IUPACtert-butyl (3S)-3-(4-fluorophenyl)-5-methyl-2-oxo-3-phenylsulfanylindole-1-carboxylate
SMILESCc1ccc2c(c1)[C@@](Sc1ccccc1)(c1ccc(F)cc1)C(=O)N2C(=O)OC(C)(C)C
InChIInChI=1S/C26H24FNO3S/c1-17-10-15-22-21(16-17)26(18-11-13-19(27)14-12-18,32-20-8-6-5-7-9-20)23(29)28(22)24(30)31-25(2,3)4/h5-16H,1-4H3/t26-/m0/s1
InChIKeyYEIMNAYGIVWYRZ-SANMLTNESA-N
MW449.55 g/mol
LogP6.45
Rot. Bonds3

About tert-butyl (3S)-3-(4-fluorophenyl)-5-methyl-2-oxo-3-phenylsulfanylindole-1-carboxylate

tert-butyl (3S)-3-(4-fluorophenyl)-5-methyl-2-oxo-3-phenylsulfanylindole-1-carboxylate (PubChem CID 134848064) has the molecular formula C26H24FNO3S and a molecular weight of 449.55 g/mol. Its IUPAC name is tert-butyl (3S)-3-(4-fluorophenyl)-5-methyl-2-oxo-3-phenylsulfanylindole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-(4-fluorophenyl)-5-methyl-2-oxo-3-phenylsulfanylindole-1-carboxylate
PubChem CID134848064
Molecular FormulaC26H24FNO3S
Molecular Weight449.55 g/mol
Exact Mass449.15
IUPAC Nametert-butyl (3S)-3-(4-fluorophenyl)-5-methyl-2-oxo-3-phenylsulfanylindole-1-carboxylate
SMILESCc1ccc2c(c1)[C@@](Sc1ccccc1)(c1ccc(F)cc1)C(=O)N2C(=O)OC(C)(C)C
InChIInChI=1S/C26H24FNO3S/c1-17-10-15-22-21(16-17)26(18-11-13-19(27)14-12-18,32-20-8-6-5-7-9-20)23(29)28(22)24(30)31-25(2,3)4/h5-16H,1-4H3/t26-/m0/s1
InChIKeyYEIMNAYGIVWYRZ-SANMLTNESA-N
XLogP6.45
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.55
LogP ≤ 56.45
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)-5-methyl-2-oxo-3-phenyl-3-(trifluoromethylsulfanyl)indole-1-carboxylate
CID 102236027
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-(4-chlorophenyl)-2-oxo-3-(trifluoromethylsulfanyl)indole-1-carboxylate
CID 102236029
tert-butyl (3S)-3-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)-2-oxoindole-1-carboxylate
CID 46867340
tert-butyl 3-[(3S)-2,5-dioxo-1-phenylpyrrolidin-3-yl]-5-fluoro-2-oxo-3-phenylindole-1-carboxylate
CID 139259450
tert-butyl 3-(4-fluorophenyl)-3-[[(2-methylpropan-2-yl)oxycarbonylamino]-phenylmethyl]-2-oxoindole-1-carboxylate
CID 101471850
tert-butyl (3R)-3-[2-(benzenesulfonyl)ethyl]-5-fluoro-2-oxo-3-phenylindole-1-carboxylate
CID 56840078
tert-butyl 3-(3,6-dioxocyclohexa-1,4-dien-1-yl)-3-(4-methylphenyl)-2-oxoindole-1-carboxylate
CID 102129823

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-(4-fluorophenyl)-5-methyl-2-oxo-3-phenylsulfanylindole-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-(4-fluorophenyl)-5-methyl-2-oxo-3-phenylsulfanylindole-1-carboxylate (CID 134848064) is tert-butyl (3S)-3-(4-fluorophenyl)-5-methyl-2-oxo-3-phenylsulfanylindole-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-(4-fluorophenyl)-5-methyl-2-oxo-3-phenylsulfanylindole-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-(4-fluorophenyl)-5-methyl-2-oxo-3-phenylsulfanylindole-1-carboxylate is Cc1ccc2c(c1)[C@@](Sc1ccccc1)(c1ccc(F)cc1)C(=O)N2C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (3S)-3-(4-fluorophenyl)-5-methyl-2-oxo-3-phenylsulfanylindole-1-carboxylate?
The InChIKey is YEIMNAYGIVWYRZ-SANMLTNESA-N. The full InChI is InChI=1S/C26H24FNO3S/c1-17-10-15-22-21(16-17)26(18-11-13-19(27)14-12-18,32-20-8-6-5-7-9-20)23(29)28(22)24(30)31-25(2,3)4/h5-16H,1-4H3/t26-/m0/s1.
What are the key properties of tert-butyl (3S)-3-(4-fluorophenyl)-5-methyl-2-oxo-3-phenylsulfanylindole-1-carboxylate?
tert-butyl (3S)-3-(4-fluorophenyl)-5-methyl-2-oxo-3-phenylsulfanylindole-1-carboxylate has a molecular weight of 449.55 g/mol, XLogP of 6.45, 3 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-fluorophenyl)-5-methyl-2-oxo-3-phenylsulfanylindole-1-carboxylate is sourced from PubChem (CID 134848064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).