tert-butyl (3R)-3-(4-chlorophenyl)sulfanyl-3-(3,5-dimethylphenyl)-2-oxoindole-1-carboxylate

C27H26ClNO3S — CID 102488073

IUPACtert-butyl (3R)-3-(4-chlorophenyl)sulfanyl-3-(3,5-dimethylphenyl)-2-oxoindole-1-carboxylate
SMILESCc1cc(C)cc([C@]2(Sc3ccc(Cl)cc3)C(=O)N(C(=O)OC(C)(C)C)c3ccccc32)c1
InChIInChI=1S/C27H26ClNO3S/c1-17-14-18(2)16-19(15-17)27(33-21-12-10-20(28)11-13-21)22-8-6-7-9-23(22)29(24(27)30)25(31)32-26(3,4)5/h6-16H,1-5H3/t27-/m1/s1
InChIKeyLRSPBAMXHHUKSS-HHHXNRCGSA-N
MW480.03 g/mol
LogP7.27
Rot. Bonds3

About tert-butyl (3R)-3-(4-chlorophenyl)sulfanyl-3-(3,5-dimethylphenyl)-2-oxoindole-1-carboxylate

tert-butyl (3R)-3-(4-chlorophenyl)sulfanyl-3-(3,5-dimethylphenyl)-2-oxoindole-1-carboxylate (PubChem CID 102488073) has the molecular formula C27H26ClNO3S and a molecular weight of 480.03 g/mol. Its IUPAC name is tert-butyl (3R)-3-(4-chlorophenyl)sulfanyl-3-(3,5-dimethylphenyl)-2-oxoindole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-3-(4-chlorophenyl)sulfanyl-3-(3,5-dimethylphenyl)-2-oxoindole-1-carboxylate
PubChem CID102488073
Molecular FormulaC27H26ClNO3S
Molecular Weight480.03 g/mol
Exact Mass479.13
IUPAC Nametert-butyl (3R)-3-(4-chlorophenyl)sulfanyl-3-(3,5-dimethylphenyl)-2-oxoindole-1-carboxylate
SMILESCc1cc(C)cc([C@]2(Sc3ccc(Cl)cc3)C(=O)N(C(=O)OC(C)(C)C)c3ccccc32)c1
InChIInChI=1S/C27H26ClNO3S/c1-17-14-18(2)16-19(15-17)27(33-21-12-10-20(28)11-13-21)22-8-6-7-9-23(22)29(24(27)30)25(31)32-26(3,4)5/h6-16H,1-5H3/t27-/m1/s1
InChIKeyLRSPBAMXHHUKSS-HHHXNRCGSA-N
XLogP7.27
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.03
LogP ≤ 57.27
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 (3S)-3-(3,5-dimethylphenyl)-2-oxo-3-phenylsulfanylindole-1-carboxylate
CID 102488063
tert-butyl (3S)-3-(4-chlorophenyl)-2-oxo-3-(trifluoromethylsulfanyl)indole-1-carboxylate
CID 102236029
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-(3-chlorophenyl)-2-oxo-3-(3-oxobutyl)indole-1-carboxylate
CID 164676854
tert-butyl 3-[(3S)-1-(3-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]-2-oxo-3-phenylindole-1-carboxylate
CID 139259435
tert-butyl (1S,2R,3S)-2-nitro-2'-oxo-3-phenylspiro[cyclopropane-1,3'-indole]-1'-carboxylate
CID 102292363
tert-butyl 3-(3,6-dioxocyclohexa-1,4-dien-1-yl)-3-(4-methylphenyl)-2-oxoindole-1-carboxylate
CID 102129823
tert-butyl (3S)-3-(hydroxymethyl)-3-[(4-methylphenyl)methyl]-2-oxoindole-1-carboxylate
CID 46867697

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-(4-chlorophenyl)sulfanyl-3-(3,5-dimethylphenyl)-2-oxoindole-1-carboxylate?
The IUPAC name of tert-butyl (3R)-3-(4-chlorophenyl)sulfanyl-3-(3,5-dimethylphenyl)-2-oxoindole-1-carboxylate (CID 102488073) is tert-butyl (3R)-3-(4-chlorophenyl)sulfanyl-3-(3,5-dimethylphenyl)-2-oxoindole-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-3-(4-chlorophenyl)sulfanyl-3-(3,5-dimethylphenyl)-2-oxoindole-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-3-(4-chlorophenyl)sulfanyl-3-(3,5-dimethylphenyl)-2-oxoindole-1-carboxylate is Cc1cc(C)cc([C@]2(Sc3ccc(Cl)cc3)C(=O)N(C(=O)OC(C)(C)C)c3ccccc32)c1.
What is the InChIKey of tert-butyl (3R)-3-(4-chlorophenyl)sulfanyl-3-(3,5-dimethylphenyl)-2-oxoindole-1-carboxylate?
The InChIKey is LRSPBAMXHHUKSS-HHHXNRCGSA-N. The full InChI is InChI=1S/C27H26ClNO3S/c1-17-14-18(2)16-19(15-17)27(33-21-12-10-20(28)11-13-21)22-8-6-7-9-23(22)29(24(27)30)25(31)32-26(3,4)5/h6-16H,1-5H3/t27-/m1/s1.
What are the key properties of tert-butyl (3R)-3-(4-chlorophenyl)sulfanyl-3-(3,5-dimethylphenyl)-2-oxoindole-1-carboxylate?
tert-butyl (3R)-3-(4-chlorophenyl)sulfanyl-3-(3,5-dimethylphenyl)-2-oxoindole-1-carboxylate has a molecular weight of 480.03 g/mol, XLogP of 7.27, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-(4-chlorophenyl)sulfanyl-3-(3,5-dimethylphenyl)-2-oxoindole-1-carboxylate is sourced from PubChem (CID 102488073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).