tert-butyl (3S)-3-(3,5-dimethylphenyl)-2-oxo-3-phenylsulfanylindole-1-carboxylate

C27H27NO3S — CID 102488063

IUPACtert-butyl (3S)-3-(3,5-dimethylphenyl)-2-oxo-3-phenylsulfanylindole-1-carboxylate
SMILESCc1cc(C)cc([C@@]2(Sc3ccccc3)C(=O)N(C(=O)OC(C)(C)C)c3ccccc32)c1
InChIInChI=1S/C27H27NO3S/c1-18-15-19(2)17-20(16-18)27(32-21-11-7-6-8-12-21)22-13-9-10-14-23(22)28(24(27)29)25(30)31-26(3,4)5/h6-17H,1-5H3/t27-/m0/s1
InChIKeyJUOSRSYLAGLDIC-MHZLTWQESA-N
MW445.58 g/mol
LogP6.62
Rot. Bonds3

About tert-butyl (3S)-3-(3,5-dimethylphenyl)-2-oxo-3-phenylsulfanylindole-1-carboxylate

tert-butyl (3S)-3-(3,5-dimethylphenyl)-2-oxo-3-phenylsulfanylindole-1-carboxylate (PubChem CID 102488063) has the molecular formula C27H27NO3S and a molecular weight of 445.58 g/mol. Its IUPAC name is tert-butyl (3S)-3-(3,5-dimethylphenyl)-2-oxo-3-phenylsulfanylindole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-(3,5-dimethylphenyl)-2-oxo-3-phenylsulfanylindole-1-carboxylate
PubChem CID102488063
Molecular FormulaC27H27NO3S
Molecular Weight445.58 g/mol
Exact Mass445.17
IUPAC Nametert-butyl (3S)-3-(3,5-dimethylphenyl)-2-oxo-3-phenylsulfanylindole-1-carboxylate
SMILESCc1cc(C)cc([C@@]2(Sc3ccccc3)C(=O)N(C(=O)OC(C)(C)C)c3ccccc32)c1
InChIInChI=1S/C27H27NO3S/c1-18-15-19(2)17-20(16-18)27(32-21-11-7-6-8-12-21)22-13-9-10-14-23(22)28(24(27)29)25(30)31-26(3,4)5/h6-17H,1-5H3/t27-/m0/s1
InChIKeyJUOSRSYLAGLDIC-MHZLTWQESA-N
XLogP6.62
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.58
LogP ≤ 56.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl (3R)-3-(3,5-dimethylphenyl)-2-oxo-3-phenylsulfanylindole-1-carboxylate
CID 102488062
tert-butyl (3R)-3-(4-chlorophenyl)sulfanyl-3-(3,5-dimethylphenyl)-2-oxoindole-1-carboxylate
CID 102488073
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)-5-methoxy-2-oxo-3-phenyl-3-phenylsulfanylindole-1-carboxylate
CID 102488067
tert-butyl (3S)-5-methyl-2-oxo-3-phenyl-3-(trifluoromethylsulfanyl)indole-1-carboxylate
CID 102236027
tert-butyl (3S)-3-(4-chlorophenyl)-2-oxo-3-(trifluoromethylsulfanyl)indole-1-carboxylate
CID 102236029
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-(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-(3,5-dimethylphenyl)-2-oxo-3-phenylsulfanylindole-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-(3,5-dimethylphenyl)-2-oxo-3-phenylsulfanylindole-1-carboxylate (CID 102488063) is tert-butyl (3S)-3-(3,5-dimethylphenyl)-2-oxo-3-phenylsulfanylindole-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-(3,5-dimethylphenyl)-2-oxo-3-phenylsulfanylindole-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-(3,5-dimethylphenyl)-2-oxo-3-phenylsulfanylindole-1-carboxylate is Cc1cc(C)cc([C@@]2(Sc3ccccc3)C(=O)N(C(=O)OC(C)(C)C)c3ccccc32)c1.
What is the InChIKey of tert-butyl (3S)-3-(3,5-dimethylphenyl)-2-oxo-3-phenylsulfanylindole-1-carboxylate?
The InChIKey is JUOSRSYLAGLDIC-MHZLTWQESA-N. The full InChI is InChI=1S/C27H27NO3S/c1-18-15-19(2)17-20(16-18)27(32-21-11-7-6-8-12-21)22-13-9-10-14-23(22)28(24(27)29)25(30)31-26(3,4)5/h6-17H,1-5H3/t27-/m0/s1.
What are the key properties of tert-butyl (3S)-3-(3,5-dimethylphenyl)-2-oxo-3-phenylsulfanylindole-1-carboxylate?
tert-butyl (3S)-3-(3,5-dimethylphenyl)-2-oxo-3-phenylsulfanylindole-1-carboxylate has a molecular weight of 445.58 g/mol, XLogP of 6.62, 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-(3,5-dimethylphenyl)-2-oxo-3-phenylsulfanylindole-1-carboxylate is sourced from PubChem (CID 102488063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).