tert-butyl (3S)-5-methoxy-2-oxo-3-phenyl-3-phenylsulfanylindole-1-carboxylate

C26H25NO4S — CID 102488067

IUPACtert-butyl (3S)-5-methoxy-2-oxo-3-phenyl-3-phenylsulfanylindole-1-carboxylate
SMILESCOc1ccc2c(c1)[C@@](Sc1ccccc1)(c1ccccc1)C(=O)N2C(=O)OC(C)(C)C
InChIInChI=1S/C26H25NO4S/c1-25(2,3)31-24(29)27-22-16-15-19(30-4)17-21(22)26(23(27)28,18-11-7-5-8-12-18)32-20-13-9-6-10-14-20/h5-17H,1-4H3/t26-/m0/s1
InChIKeyFCTNASVGOPBILT-SANMLTNESA-N
MW447.56 g/mol
LogP6.01
Rot. Bonds4

About tert-butyl (3S)-5-methoxy-2-oxo-3-phenyl-3-phenylsulfanylindole-1-carboxylate

tert-butyl (3S)-5-methoxy-2-oxo-3-phenyl-3-phenylsulfanylindole-1-carboxylate (PubChem CID 102488067) has the molecular formula C26H25NO4S and a molecular weight of 447.56 g/mol. Its IUPAC name is tert-butyl (3S)-5-methoxy-2-oxo-3-phenyl-3-phenylsulfanylindole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-5-methoxy-2-oxo-3-phenyl-3-phenylsulfanylindole-1-carboxylate
PubChem CID102488067
Molecular FormulaC26H25NO4S
Molecular Weight447.56 g/mol
Exact Mass447.15
IUPAC Nametert-butyl (3S)-5-methoxy-2-oxo-3-phenyl-3-phenylsulfanylindole-1-carboxylate
SMILESCOc1ccc2c(c1)[C@@](Sc1ccccc1)(c1ccccc1)C(=O)N2C(=O)OC(C)(C)C
InChIInChI=1S/C26H25NO4S/c1-25(2,3)31-24(29)27-22-16-15-19(30-4)17-21(22)26(23(27)28,18-11-7-5-8-12-18)32-20-13-9-6-10-14-20/h5-17H,1-4H3/t26-/m0/s1
InChIKeyFCTNASVGOPBILT-SANMLTNESA-N
XLogP6.01
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.56
LogP ≤ 56.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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 (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)-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 (3S)-5-methoxy-3-methyl-2-oxo-3-(3-thiophen-2-ylprop-2-ynyl)indole-1-carboxylate
CID 162678745
tert-butyl (3S)-3-(4-chlorophenyl)-2-oxo-3-(trifluoromethylsulfanyl)indole-1-carboxylate
CID 102236029
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 (3R)-3-buta-2,3-dienyl-3-(4-methoxy-2-methylphenyl)-2-oxoindole-1-carboxylate
CID 166807817
tert-butyl (3S,4S,5S)-5-diphenylphosphoryl-5'-methoxy-2'-oxo-3-(2-oxoethyl)spiro[cyclohexene-4,3'-indole]-1'-carboxylate
CID 102221360

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-5-methoxy-2-oxo-3-phenyl-3-phenylsulfanylindole-1-carboxylate?
The IUPAC name of tert-butyl (3S)-5-methoxy-2-oxo-3-phenyl-3-phenylsulfanylindole-1-carboxylate (CID 102488067) is tert-butyl (3S)-5-methoxy-2-oxo-3-phenyl-3-phenylsulfanylindole-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-5-methoxy-2-oxo-3-phenyl-3-phenylsulfanylindole-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-5-methoxy-2-oxo-3-phenyl-3-phenylsulfanylindole-1-carboxylate is COc1ccc2c(c1)[C@@](Sc1ccccc1)(c1ccccc1)C(=O)N2C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (3S)-5-methoxy-2-oxo-3-phenyl-3-phenylsulfanylindole-1-carboxylate?
The InChIKey is FCTNASVGOPBILT-SANMLTNESA-N. The full InChI is InChI=1S/C26H25NO4S/c1-25(2,3)31-24(29)27-22-16-15-19(30-4)17-21(22)26(23(27)28,18-11-7-5-8-12-18)32-20-13-9-6-10-14-20/h5-17H,1-4H3/t26-/m0/s1.
What are the key properties of tert-butyl (3S)-5-methoxy-2-oxo-3-phenyl-3-phenylsulfanylindole-1-carboxylate?
tert-butyl (3S)-5-methoxy-2-oxo-3-phenyl-3-phenylsulfanylindole-1-carboxylate has a molecular weight of 447.56 g/mol, XLogP of 6.01, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-5-methoxy-2-oxo-3-phenyl-3-phenylsulfanylindole-1-carboxylate is sourced from PubChem (CID 102488067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).