(2S,3R)-1'-benzyl-3-butyl-3-hydroxyspiro[1-benzothiophene-2,3'-indole]-2'-one

C26H25NO2S — CID 138978391

IUPAC(2S,3R)-1'-benzyl-3-butyl-3-hydroxyspiro[1-benzothiophene-2,3'-indole]-2'-one
SMILESCCCC[C@@]1(O)c2ccccc2S[C@]12C(=O)N(Cc1ccccc1)c1ccccc12
InChIInChI=1S/C26H25NO2S/c1-2-3-17-25(29)21-14-8-10-16-23(21)30-26(25)20-13-7-9-15-22(20)27(24(26)28)18-19-11-5-4-6-12-19/h4-16,29H,2-3,17-18H2,1H3/t25-,26-/m1/s1
InChIKeyXMYUVIHTVUMEDJ-CLJLJLNGSA-N
MW415.56 g/mol
LogP5.61
Rot. Bonds5

About (2S,3R)-1'-benzyl-3-butyl-3-hydroxyspiro[1-benzothiophene-2,3'-indole]-2'-one

(2S,3R)-1'-benzyl-3-butyl-3-hydroxyspiro[1-benzothiophene-2,3'-indole]-2'-one (PubChem CID 138978391) has the molecular formula C26H25NO2S and a molecular weight of 415.56 g/mol. Its IUPAC name is (2S,3R)-1'-benzyl-3-butyl-3-hydroxyspiro[1-benzothiophene-2,3'-indole]-2'-one.

Molecular Properties

Compound Name(2S,3R)-1'-benzyl-3-butyl-3-hydroxyspiro[1-benzothiophene-2,3'-indole]-2'-one
PubChem CID138978391
Molecular FormulaC26H25NO2S
Molecular Weight415.56 g/mol
Exact Mass415.16
IUPAC Name(2S,3R)-1'-benzyl-3-butyl-3-hydroxyspiro[1-benzothiophene-2,3'-indole]-2'-one
SMILESCCCC[C@@]1(O)c2ccccc2S[C@]12C(=O)N(Cc1ccccc1)c1ccccc12
InChIInChI=1S/C26H25NO2S/c1-2-3-17-25(29)21-14-8-10-16-23(21)30-26(25)20-13-7-9-15-22(20)27(24(26)28)18-19-11-5-4-6-12-19/h4-16,29H,2-3,17-18H2,1H3/t25-,26-/m1/s1
InChIKeyXMYUVIHTVUMEDJ-CLJLJLNGSA-N
XLogP5.61
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.56
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-Benzyl-3-hydroxy-3-phenyl-1,3-dihydro-indol-2-one
CID 11141594
1-Heptyl-3-[5-(1-heptyl-3-hydroxy-2-oxo-indolin-3-yl)-2-thienyl]-3-hydroxy-indolin-2-one
CID 383509
(2S,3R)-1'-benzyl-5-fluoro-3-hydroxy-3-methylspiro[1-benzothiophene-2,3'-indole]-2'-one
CID 138978390
3-[Difluoro(phenylsulfanyl)methyl]-3-hydroxy-1-methylindol-2-one
CID 177850016
3-hydroxy-3-[2-oxo-2-(thiophen-2-yl)ethyl]-1-(2-phenylethyl)-1,3-dihydro-2H-indol-2-one
CID 2928474
(3S)-1-benzyl-3-hydroxy-3-phenylindol-2-one
CID 25187452
(3S)-1-[(4-fluorophenyl)methyl]-3-hydroxy-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]indol-2-one
CID 9350047
1-[(4-Fluorophenyl)methyl]-3-hydroxy-3-[2-(5-methylthiophen-2-yl)ethyl]indol-2-one
CID 138623782
3-hydroxy-3-[2-oxo-2-(thiophen-2-yl)ethyl]-1-[(2E)-3-phenylprop-2-en-1-yl]-1,3-dihydro-2H-indol-2-one
CID 5293402
S-tert-butyl 2-[(3R)-1-benzyl-3-hydroxy-2-oxoindol-3-yl]ethanethioate
CID 50992918
(3R)-1-benzyl-3-hydroxy-3-[(3S)-1-methyl-2-oxo-3H-indol-3-yl]indol-2-one
CID 71500383
(2'S,3S,4'R)-4'-hydroxy-2'-phenylspiro[1H-indole-3,3'-2,4-dihydrothiochromene]-2-one
CID 132579085

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-1'-benzyl-3-butyl-3-hydroxyspiro[1-benzothiophene-2,3'-indole]-2'-one?
The IUPAC name of (2S,3R)-1'-benzyl-3-butyl-3-hydroxyspiro[1-benzothiophene-2,3'-indole]-2'-one (CID 138978391) is (2S,3R)-1'-benzyl-3-butyl-3-hydroxyspiro[1-benzothiophene-2,3'-indole]-2'-one.
What is the SMILES notation for (2S,3R)-1'-benzyl-3-butyl-3-hydroxyspiro[1-benzothiophene-2,3'-indole]-2'-one?
The canonical SMILES for (2S,3R)-1'-benzyl-3-butyl-3-hydroxyspiro[1-benzothiophene-2,3'-indole]-2'-one is CCCC[C@@]1(O)c2ccccc2S[C@]12C(=O)N(Cc1ccccc1)c1ccccc12.
What is the InChIKey of (2S,3R)-1'-benzyl-3-butyl-3-hydroxyspiro[1-benzothiophene-2,3'-indole]-2'-one?
The InChIKey is XMYUVIHTVUMEDJ-CLJLJLNGSA-N. The full InChI is InChI=1S/C26H25NO2S/c1-2-3-17-25(29)21-14-8-10-16-23(21)30-26(25)20-13-7-9-15-22(20)27(24(26)28)18-19-11-5-4-6-12-19/h4-16,29H,2-3,17-18H2,1H3/t25-,26-/m1/s1.
What are the key properties of (2S,3R)-1'-benzyl-3-butyl-3-hydroxyspiro[1-benzothiophene-2,3'-indole]-2'-one?
(2S,3R)-1'-benzyl-3-butyl-3-hydroxyspiro[1-benzothiophene-2,3'-indole]-2'-one has a molecular weight of 415.56 g/mol, XLogP of 5.61, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-1'-benzyl-3-butyl-3-hydroxyspiro[1-benzothiophene-2,3'-indole]-2'-one is sourced from PubChem (CID 138978391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).