(2S,3R)-3-hydroxy-1',3-dimethylspiro[1-benzothiophene-2,3'-indole]-2'-one

C17H15NO2S — CID 138978389

IUPAC(2S,3R)-3-hydroxy-1',3-dimethylspiro[1-benzothiophene-2,3'-indole]-2'-one
SMILESCN1C(=O)[C@]2(Sc3ccccc3[C@@]2(C)O)c2ccccc21
InChIInChI=1S/C17H15NO2S/c1-16(20)12-8-4-6-10-14(12)21-17(16)11-7-3-5-9-13(11)18(2)15(17)19/h3-10,20H,1-2H3/t16-,17-/m1/s1
InChIKeyAGZADKKUPFIOLM-IAGOWNOFSA-N
MW297.38 g/mol
LogP2.87
Rot. Bonds

About (2S,3R)-3-hydroxy-1',3-dimethylspiro[1-benzothiophene-2,3'-indole]-2'-one

(2S,3R)-3-hydroxy-1',3-dimethylspiro[1-benzothiophene-2,3'-indole]-2'-one (PubChem CID 138978389) has the molecular formula C17H15NO2S and a molecular weight of 297.38 g/mol. Its IUPAC name is (2S,3R)-3-hydroxy-1',3-dimethylspiro[1-benzothiophene-2,3'-indole]-2'-one.

Molecular Properties

Compound Name(2S,3R)-3-hydroxy-1',3-dimethylspiro[1-benzothiophene-2,3'-indole]-2'-one
PubChem CID138978389
Molecular FormulaC17H15NO2S
Molecular Weight297.38 g/mol
Exact Mass297.08
IUPAC Name(2S,3R)-3-hydroxy-1',3-dimethylspiro[1-benzothiophene-2,3'-indole]-2'-one
SMILESCN1C(=O)[C@]2(Sc3ccccc3[C@@]2(C)O)c2ccccc21
InChIInChI=1S/C17H15NO2S/c1-16(20)12-8-4-6-10-14(12)21-17(16)11-7-3-5-9-13(11)18(2)15(17)19/h3-10,20H,1-2H3/t16-,17-/m1/s1
InChIKeyAGZADKKUPFIOLM-IAGOWNOFSA-N
XLogP2.87
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.38
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-{[2-(2,3-dihydro-1H-indol-1-yl)-2-oxoethyl]sulfanyl}benzoic acid
CID 3810088
3-Hydroxy-1-methyl-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]indol-2-one
CID 5149995
1-Benzyl-3-methyl-3-hydroxyoxindole
CID 368243
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
(3S,3'S)-3-fluoro-3'-hydroxy-1,1'-dimethyl-[3,3'-biindoline]-2,2'-dione
CID 139095917
3-[Difluoro(phenylsulfanyl)methyl]-3-hydroxy-1-methylindol-2-one
CID 177850016
1-Ethyl-3-hydroxy-3-phenylindol-2-one
CID 15064087
1-[(4-Fluorophenyl)methyl]-3-hydroxy-3-[2-(5-methylthiophen-2-yl)ethyl]indol-2-one
CID 138623782
S-tert-butyl 2-[(3R)-1-benzyl-3-hydroxy-2-oxoindol-3-yl]ethanethioate
CID 50992918
1-Benzyl-3-hydroxy-3-(2-thiophen-3-ylethynyl)indol-2-one
CID 132606635
(2'S,3S,4'R)-4'-hydroxy-2'-propylspiro[1H-indole-3,3'-2,4-dihydrothiochromene]-2-one
CID 134956127

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-hydroxy-1',3-dimethylspiro[1-benzothiophene-2,3'-indole]-2'-one?
The IUPAC name of (2S,3R)-3-hydroxy-1',3-dimethylspiro[1-benzothiophene-2,3'-indole]-2'-one (CID 138978389) is (2S,3R)-3-hydroxy-1',3-dimethylspiro[1-benzothiophene-2,3'-indole]-2'-one.
What is the SMILES notation for (2S,3R)-3-hydroxy-1',3-dimethylspiro[1-benzothiophene-2,3'-indole]-2'-one?
The canonical SMILES for (2S,3R)-3-hydroxy-1',3-dimethylspiro[1-benzothiophene-2,3'-indole]-2'-one is CN1C(=O)[C@]2(Sc3ccccc3[C@@]2(C)O)c2ccccc21.
What is the InChIKey of (2S,3R)-3-hydroxy-1',3-dimethylspiro[1-benzothiophene-2,3'-indole]-2'-one?
The InChIKey is AGZADKKUPFIOLM-IAGOWNOFSA-N. The full InChI is InChI=1S/C17H15NO2S/c1-16(20)12-8-4-6-10-14(12)21-17(16)11-7-3-5-9-13(11)18(2)15(17)19/h3-10,20H,1-2H3/t16-,17-/m1/s1.
What are the key properties of (2S,3R)-3-hydroxy-1',3-dimethylspiro[1-benzothiophene-2,3'-indole]-2'-one?
(2S,3R)-3-hydroxy-1',3-dimethylspiro[1-benzothiophene-2,3'-indole]-2'-one has a molecular weight of 297.38 g/mol, XLogP of 2.87, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-hydroxy-1',3-dimethylspiro[1-benzothiophene-2,3'-indole]-2'-one is sourced from PubChem (CID 138978389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).