(2S,3R)-1'-benzyl-5-fluoro-3-hydroxy-3-methylspiro[1-benzothiophene-2,3'-indole]-2'-one

C23H18FNO2S — CID 138978390

IUPAC(2S,3R)-1'-benzyl-5-fluoro-3-hydroxy-3-methylspiro[1-benzothiophene-2,3'-indole]-2'-one
SMILESC[C@@]1(O)c2cc(F)ccc2S[C@]12C(=O)N(Cc1ccccc1)c1ccccc12
InChIInChI=1S/C23H18FNO2S/c1-22(27)18-13-16(24)11-12-20(18)28-23(22)17-9-5-6-10-19(17)25(21(23)26)14-15-7-3-2-4-8-15/h2-13,27H,14H2,1H3/t22-,23-/m1/s1
InChIKeyMANIEQXTNVDKAO-DHIUTWEWSA-N
MW391.47 g/mol
LogP4.58
Rot. Bonds2

About (2S,3R)-1'-benzyl-5-fluoro-3-hydroxy-3-methylspiro[1-benzothiophene-2,3'-indole]-2'-one

(2S,3R)-1'-benzyl-5-fluoro-3-hydroxy-3-methylspiro[1-benzothiophene-2,3'-indole]-2'-one (PubChem CID 138978390) has the molecular formula C23H18FNO2S and a molecular weight of 391.47 g/mol. Its IUPAC name is (2S,3R)-1'-benzyl-5-fluoro-3-hydroxy-3-methylspiro[1-benzothiophene-2,3'-indole]-2'-one.

Molecular Properties

Compound Name(2S,3R)-1'-benzyl-5-fluoro-3-hydroxy-3-methylspiro[1-benzothiophene-2,3'-indole]-2'-one
PubChem CID138978390
Molecular FormulaC23H18FNO2S
Molecular Weight391.47 g/mol
Exact Mass391.10
IUPAC Name(2S,3R)-1'-benzyl-5-fluoro-3-hydroxy-3-methylspiro[1-benzothiophene-2,3'-indole]-2'-one
SMILESC[C@@]1(O)c2cc(F)ccc2S[C@]12C(=O)N(Cc1ccccc1)c1ccccc12
InChIInChI=1S/C23H18FNO2S/c1-22(27)18-13-16(24)11-12-20(18)28-23(22)17-9-5-6-10-19(17)25(21(23)26)14-15-7-3-2-4-8-15/h2-13,27H,14H2,1H3/t22-,23-/m1/s1
InChIKeyMANIEQXTNVDKAO-DHIUTWEWSA-N
XLogP4.58
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.47
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (2S,3R)-1'-benzyl-5-fluoro-3-hydroxy-3-methylspiro[1-benzothiophene-2,3'-indole]-2'-one with MolForge

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Related Compounds

1-(4-fluorobenzyl)-3-hydroxy-3-[2-oxo-2-(2-thienyl)ethyl]-1,3-dihydro-2H-indol-2-one
CID 5303835
1-benzyl-6-fluoro-3-hydroxy-3-(1-methyl-2-oxo-3H-indol-3-yl)indol-2-one
CID 71729331
(3R)-1-benzyl-5-fluoro-3-hydroxy-3-[(E,1S)-1-phenylpent-2-enyl]indol-2-one
CID 49781771
(3R)-1-benzyl-5-fluoro-3-hydroxy-3-phenylindol-2-one
CID 102344564
3-[Difluoro(phenylsulfanyl)methyl]-3-hydroxy-1-methylindol-2-one
CID 177850016
1-[(3-Fluorophenyl)methyl]-3-hydroxy-3-(2-oxo-2-thiophen-2-ylethyl)indol-2-one
CID 2986361
3-(2-(4-Fluorophenyl)-2-oxoethyl)-3-hydroxy-1-(thiophen-2-ylmethyl)indolin-2-one
CID 16416787
3-(4-Fluorophenyl)-3-hydroxy-1-(3-phenylpropyl)indol-2-one
CID 66546442
(3S)-1-[(4-fluorophenyl)methyl]-3-hydroxy-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]indol-2-one
CID 9350047
3-[2-(4-Fluorophenyl)ethyl]-3-hydroxy-1-[(2-methylphenyl)methyl]indol-2-one
CID 138623779
1-[(4-Fluorophenyl)methyl]-3-hydroxy-3-[2-(5-methylthiophen-2-yl)ethyl]indol-2-one
CID 138623782
1-[(3,4-Difluorophenyl)methyl]-3-hydroxy-3-[4-(methylaminosulfanyl)phenyl]indol-2-one
CID 171797086

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-1'-benzyl-5-fluoro-3-hydroxy-3-methylspiro[1-benzothiophene-2,3'-indole]-2'-one?
The IUPAC name of (2S,3R)-1'-benzyl-5-fluoro-3-hydroxy-3-methylspiro[1-benzothiophene-2,3'-indole]-2'-one (CID 138978390) is (2S,3R)-1'-benzyl-5-fluoro-3-hydroxy-3-methylspiro[1-benzothiophene-2,3'-indole]-2'-one.
What is the SMILES notation for (2S,3R)-1'-benzyl-5-fluoro-3-hydroxy-3-methylspiro[1-benzothiophene-2,3'-indole]-2'-one?
The canonical SMILES for (2S,3R)-1'-benzyl-5-fluoro-3-hydroxy-3-methylspiro[1-benzothiophene-2,3'-indole]-2'-one is C[C@@]1(O)c2cc(F)ccc2S[C@]12C(=O)N(Cc1ccccc1)c1ccccc12.
What is the InChIKey of (2S,3R)-1'-benzyl-5-fluoro-3-hydroxy-3-methylspiro[1-benzothiophene-2,3'-indole]-2'-one?
The InChIKey is MANIEQXTNVDKAO-DHIUTWEWSA-N. The full InChI is InChI=1S/C23H18FNO2S/c1-22(27)18-13-16(24)11-12-20(18)28-23(22)17-9-5-6-10-19(17)25(21(23)26)14-15-7-3-2-4-8-15/h2-13,27H,14H2,1H3/t22-,23-/m1/s1.
What are the key properties of (2S,3R)-1'-benzyl-5-fluoro-3-hydroxy-3-methylspiro[1-benzothiophene-2,3'-indole]-2'-one?
(2S,3R)-1'-benzyl-5-fluoro-3-hydroxy-3-methylspiro[1-benzothiophene-2,3'-indole]-2'-one has a molecular weight of 391.47 g/mol, XLogP of 4.58, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-1'-benzyl-5-fluoro-3-hydroxy-3-methylspiro[1-benzothiophene-2,3'-indole]-2'-one is sourced from PubChem (CID 138978390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).