ethyl (2'S,3R,4'R)-1-benzyl-4'-hydroxy-2-oxospiro[indole-3,3'-thiolane]-2'-carboxylate

C21H21NO4S — CID 57384192

IUPACethyl (2'S,3R,4'R)-1-benzyl-4'-hydroxy-2-oxospiro[indole-3,3'-thiolane]-2'-carboxylate
SMILESCCOC(=O)[C@H]1SC[C@H](O)[C@]12C(=O)N(Cc1ccccc1)c1ccccc12
InChIInChI=1S/C21H21NO4S/c1-2-26-19(24)18-21(17(23)13-27-18)15-10-6-7-11-16(15)22(20(21)25)12-14-8-4-3-5-9-14/h3-11,17-18,23H,2,12-13H2,1H3/t17-,18+,21-/m0/s1
InChIKeyWAPKCFSVWPZZFU-UEXGIBASSA-N
MW383.47 g/mol
LogP2.51
Rot. Bonds4

About ethyl (2'S,3R,4'R)-1-benzyl-4'-hydroxy-2-oxospiro[indole-3,3'-thiolane]-2'-carboxylate

ethyl (2'S,3R,4'R)-1-benzyl-4'-hydroxy-2-oxospiro[indole-3,3'-thiolane]-2'-carboxylate (PubChem CID 57384192) has the molecular formula C21H21NO4S and a molecular weight of 383.47 g/mol. Its IUPAC name is ethyl (2'S,3R,4'R)-1-benzyl-4'-hydroxy-2-oxospiro[indole-3,3'-thiolane]-2'-carboxylate.

Molecular Properties

Compound Nameethyl (2'S,3R,4'R)-1-benzyl-4'-hydroxy-2-oxospiro[indole-3,3'-thiolane]-2'-carboxylate
PubChem CID57384192
Molecular FormulaC21H21NO4S
Molecular Weight383.47 g/mol
Exact Mass383.12
IUPAC Nameethyl (2'S,3R,4'R)-1-benzyl-4'-hydroxy-2-oxospiro[indole-3,3'-thiolane]-2'-carboxylate
SMILESCCOC(=O)[C@H]1SC[C@H](O)[C@]12C(=O)N(Cc1ccccc1)c1ccccc12
InChIInChI=1S/C21H21NO4S/c1-2-26-19(24)18-21(17(23)13-27-18)15-10-6-7-11-16(15)22(20(21)25)12-14-8-4-3-5-9-14/h3-11,17-18,23H,2,12-13H2,1H3/t17-,18+,21-/m0/s1
InChIKeyWAPKCFSVWPZZFU-UEXGIBASSA-N
XLogP2.51
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.47
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl (2'S,3R,4'R)-1-benzyl-4'-hydroxy-2-oxospiro[indole-3,3'-thiolane]-2'-carboxylate with MolForge

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Related Compounds

5'-(hydroxymethyl)-2'-oxo-2-phenylspiro[2H-indole-3,3'-oxolane]-1-carboxylic acid
CID 91549998
ethyl (2'S,3R,4'R)-4'-hydroxy-1-methyl-2-oxospiro[indole-3,3'-thiolane]-2'-carboxylate
CID 101580722
ethyl (2'S,3R,4'R)-4'-hydroxy-1,5,7-trimethyl-2-oxospiro[indole-3,3'-thiolane]-2'-carboxylate
CID 134945417
9-O-tert-butyl 4-O-methyl (2S,4R)-2-ethylsulfanyl-2-methyl-3,4,4a,9a-tetrahydropyrano[2,3-b]indole-4,9-dicarboxylate
CID 134952942
ethyl (2'R,3S,4'R)-4'-hydroxy-2-oxospiro[1H-indole-3,3'-2,4-dihydrothiochromene]-2'-carboxylate
CID 134956128
(3S)-1-benzyl-3'-methylidenespiro[indole-3,4'-oxolane]-2,2'-dione
CID 135011112
Methyl 3-hydroxy-1'-methyl-2'-oxo-1-propa-1,2-dienylspiro[cyclopropane-2,3'-indole]-1-carboxylate
CID 135012786
1-Methyl-2,2'-dioxo-3'-propa-1,2-dienylspiro[indole-3,4'-oxolane]-3'-carbaldehyde
CID 135015958
ethyl (3S)-3-[(3S)-3-ethoxycarbonyl-1-methyl-2-oxoindol-3-yl]-1-methyl-2-oxoindole-3-carboxylate
CID 139040686
(3aSR,4RS,4aRS,7aSR)-5-Oxothieno[2,3-f]isoindole-4-carboxylic acid
CID 139088647
CID 139192072
CID 139192072
ethyl (2'S,3R,4'R)-5-fluoro-4'-hydroxy-1-methyl-2-oxospiro[indole-3,3'-thiolane]-2'-carboxylate
CID 101580726

Frequently Asked Questions

What is the IUPAC name of ethyl (2'S,3R,4'R)-1-benzyl-4'-hydroxy-2-oxospiro[indole-3,3'-thiolane]-2'-carboxylate?
The IUPAC name of ethyl (2'S,3R,4'R)-1-benzyl-4'-hydroxy-2-oxospiro[indole-3,3'-thiolane]-2'-carboxylate (CID 57384192) is ethyl (2'S,3R,4'R)-1-benzyl-4'-hydroxy-2-oxospiro[indole-3,3'-thiolane]-2'-carboxylate.
What is the SMILES notation for ethyl (2'S,3R,4'R)-1-benzyl-4'-hydroxy-2-oxospiro[indole-3,3'-thiolane]-2'-carboxylate?
The canonical SMILES for ethyl (2'S,3R,4'R)-1-benzyl-4'-hydroxy-2-oxospiro[indole-3,3'-thiolane]-2'-carboxylate is CCOC(=O)[C@H]1SC[C@H](O)[C@]12C(=O)N(Cc1ccccc1)c1ccccc12.
What is the InChIKey of ethyl (2'S,3R,4'R)-1-benzyl-4'-hydroxy-2-oxospiro[indole-3,3'-thiolane]-2'-carboxylate?
The InChIKey is WAPKCFSVWPZZFU-UEXGIBASSA-N. The full InChI is InChI=1S/C21H21NO4S/c1-2-26-19(24)18-21(17(23)13-27-18)15-10-6-7-11-16(15)22(20(21)25)12-14-8-4-3-5-9-14/h3-11,17-18,23H,2,12-13H2,1H3/t17-,18+,21-/m0/s1.
What are the key properties of ethyl (2'S,3R,4'R)-1-benzyl-4'-hydroxy-2-oxospiro[indole-3,3'-thiolane]-2'-carboxylate?
ethyl (2'S,3R,4'R)-1-benzyl-4'-hydroxy-2-oxospiro[indole-3,3'-thiolane]-2'-carboxylate has a molecular weight of 383.47 g/mol, XLogP of 2.51, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2'S,3R,4'R)-1-benzyl-4'-hydroxy-2-oxospiro[indole-3,3'-thiolane]-2'-carboxylate is sourced from PubChem (CID 57384192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).