S-tert-butyl 2-[(3R)-1-benzyl-3-hydroxy-2-oxoindol-3-yl]ethanethioate

C21H23NO3S — CID 50992918

IUPACS-tert-butyl 2-[(3R)-1-benzyl-3-hydroxy-2-oxoindol-3-yl]ethanethioate
SMILESCC(C)(C)SC(=O)C[C@]1(O)C(=O)N(Cc2ccccc2)c2ccccc21
InChIInChI=1S/C21H23NO3S/c1-20(2,3)26-18(23)13-21(25)16-11-7-8-12-17(16)22(19(21)24)14-15-9-5-4-6-10-15/h4-12,25H,13-14H2,1-3H3/t21-/m1/s1
InChIKeyPTPGBXXPMNPGID-OAQYLSRUSA-N
MW369.49 g/mol
LogP3.87
Rot. Bonds4

About S-tert-butyl 2-[(3R)-1-benzyl-3-hydroxy-2-oxoindol-3-yl]ethanethioate

S-tert-butyl 2-[(3R)-1-benzyl-3-hydroxy-2-oxoindol-3-yl]ethanethioate (PubChem CID 50992918) has the molecular formula C21H23NO3S and a molecular weight of 369.49 g/mol. Its IUPAC name is S-tert-butyl 2-[(3R)-1-benzyl-3-hydroxy-2-oxoindol-3-yl]ethanethioate.

Molecular Properties

Compound NameS-tert-butyl 2-[(3R)-1-benzyl-3-hydroxy-2-oxoindol-3-yl]ethanethioate
PubChem CID50992918
Molecular FormulaC21H23NO3S
Molecular Weight369.49 g/mol
Exact Mass369.14
IUPAC NameS-tert-butyl 2-[(3R)-1-benzyl-3-hydroxy-2-oxoindol-3-yl]ethanethioate
SMILESCC(C)(C)SC(=O)C[C@]1(O)C(=O)N(Cc2ccccc2)c2ccccc21
InChIInChI=1S/C21H23NO3S/c1-20(2,3)26-18(23)13-21(25)16-11-7-8-12-17(16)22(19(21)24)14-15-9-5-4-6-10-15/h4-12,25H,13-14H2,1-3H3/t21-/m1/s1
InChIKeyPTPGBXXPMNPGID-OAQYLSRUSA-N
XLogP3.87
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.49
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

1,3-Dihydro-3-hydroxy-3-(2-oxopropyl)-2H-indol-2-one
CID 36460
Mls003115172
CID 314749
3-Hydroxy-3-(2-oxopropyl)-1-[(4-phenylpiperazin-1-yl)methyl]indol-2-one
CID 2918701
3-Hydroxy-1-methyl-3-(2-oxo-cycloheptyl)-1,3-dihydro-indol-2-one
CID 3127024
1-Benzyl-3-hydroxy-3-phenyl-1,3-dihydro-indol-2-one
CID 11141594
3-Hydroxy-1-methyl-3-(2-oxo-2-phenylethyl)-1,3-dihydro-2H-indol-2-one
CID 325380
3-Hydroxy-3-phenacyl-1-prop-2-enylindol-2-one
CID 651977
3-hydroxy-1-methyl-3-[2-oxo-2-(thiophen-2-yl)ethyl]-1,3-dihydro-2H-indol-2-one
CID 2877111
methyl [3-hydroxy-2-oxo-3-(2-oxo-2-phenylethyl)-2,3-dihydro-1H-indol-1-yl]acetate
CID 2924675
3-[2-(4-Aminophenyl)-2-oxoethyl]-3-hydroxy-1-prop-2-enylindol-2-one
CID 2925029
1-(4-chlorobenzyl)-3-(3,3-dimethyl-2-oxobutyl)-3-hydroxy-1,3-dihydro-2H-indol-2-one
CID 2949587
1-Benzyl-3-(3,3-dimethyl-2-oxobutyl)-3-hydroxyindol-2-one
CID 2955435

Frequently Asked Questions

What is the IUPAC name of S-tert-butyl 2-[(3R)-1-benzyl-3-hydroxy-2-oxoindol-3-yl]ethanethioate?
The IUPAC name of S-tert-butyl 2-[(3R)-1-benzyl-3-hydroxy-2-oxoindol-3-yl]ethanethioate (CID 50992918) is S-tert-butyl 2-[(3R)-1-benzyl-3-hydroxy-2-oxoindol-3-yl]ethanethioate.
What is the SMILES notation for S-tert-butyl 2-[(3R)-1-benzyl-3-hydroxy-2-oxoindol-3-yl]ethanethioate?
The canonical SMILES for S-tert-butyl 2-[(3R)-1-benzyl-3-hydroxy-2-oxoindol-3-yl]ethanethioate is CC(C)(C)SC(=O)C[C@]1(O)C(=O)N(Cc2ccccc2)c2ccccc21.
What is the InChIKey of S-tert-butyl 2-[(3R)-1-benzyl-3-hydroxy-2-oxoindol-3-yl]ethanethioate?
The InChIKey is PTPGBXXPMNPGID-OAQYLSRUSA-N. The full InChI is InChI=1S/C21H23NO3S/c1-20(2,3)26-18(23)13-21(25)16-11-7-8-12-17(16)22(19(21)24)14-15-9-5-4-6-10-15/h4-12,25H,13-14H2,1-3H3/t21-/m1/s1.
What are the key properties of S-tert-butyl 2-[(3R)-1-benzyl-3-hydroxy-2-oxoindol-3-yl]ethanethioate?
S-tert-butyl 2-[(3R)-1-benzyl-3-hydroxy-2-oxoindol-3-yl]ethanethioate has a molecular weight of 369.49 g/mol, XLogP of 3.87, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-tert-butyl 2-[(3R)-1-benzyl-3-hydroxy-2-oxoindol-3-yl]ethanethioate is sourced from PubChem (CID 50992918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).