3-(ethylamino)-6-(2-methylsulfonylethylsulfanyl)-1,3-dihydroindol-2-one

C13H18N2O3S2 — CID 63658122

IUPAC3-(ethylamino)-6-(2-methylsulfonylethylsulfanyl)-1,3-dihydroindol-2-one
SMILESCCNC1C(=O)Nc2cc(SCCS(C)(=O)=O)ccc21
InChIInChI=1S/C13H18N2O3S2/c1-3-14-12-10-5-4-9(8-11(10)15-13(12)16)19-6-7-20(2,17)18/h4-5,8,12,14H,3,6-7H2,1-2H3,(H,15,16)
InChIKeyBJSVIAQSOSDAFK-UHFFFAOYSA-N
MW314.43 g/mol
LogP1.43
Rot. Bonds6

About 3-(ethylamino)-6-(2-methylsulfonylethylsulfanyl)-1,3-dihydroindol-2-one

3-(ethylamino)-6-(2-methylsulfonylethylsulfanyl)-1,3-dihydroindol-2-one (PubChem CID 63658122) has the molecular formula C13H18N2O3S2 and a molecular weight of 314.43 g/mol. Its IUPAC name is 3-(ethylamino)-6-(2-methylsulfonylethylsulfanyl)-1,3-dihydroindol-2-one.

Molecular Properties

Compound Name3-(ethylamino)-6-(2-methylsulfonylethylsulfanyl)-1,3-dihydroindol-2-one
PubChem CID63658122
Molecular FormulaC13H18N2O3S2
Molecular Weight314.43 g/mol
Exact Mass314.08
IUPAC Name3-(ethylamino)-6-(2-methylsulfonylethylsulfanyl)-1,3-dihydroindol-2-one
SMILESCCNC1C(=O)Nc2cc(SCCS(C)(=O)=O)ccc21
InChIInChI=1S/C13H18N2O3S2/c1-3-14-12-10-5-4-9(8-11(10)15-13(12)16)19-6-7-20(2,17)18/h4-5,8,12,14H,3,6-7H2,1-2H3,(H,15,16)
InChIKeyBJSVIAQSOSDAFK-UHFFFAOYSA-N
XLogP1.43
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.43
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-hydroxy-6-(2-methylsulfonylethylsulfanyl)-1,3-dihydroindol-2-one
CID 55239839
3-(ethylamino)-6-(1,3-thiazol-2-ylsulfanyl)-1,3-dihydroindol-2-one
CID 61218363
3-(ethylamino)-6-(2-methylfuran-3-yl)sulfanyl-1,3-dihydroindol-2-one
CID 107780694
3-(ethylamino)-6-(1-methylimidazol-2-yl)sulfanyl-1,3-dihydroindol-2-one
CID 43586901
6-(2-methylbutylsulfanyl)-3-(propylamino)-1,3-dihydroindol-2-one
CID 107750805
6-butylsulfanyl-3-hydroxy-1,3-dihydroindol-2-one
CID 63835750
6-[2-(dimethylamino)ethoxy]-3-(ethylamino)-1,3-dihydroindol-2-one
CID 63369857
6-tert-butylsulfanyl-3-(methylamino)-1,3-dihydroindol-2-one
CID 43586884
3-(ethylamino)-6-(2-propan-2-yloxyethoxy)-1,3-dihydroindol-2-one
CID 63370564
3-(ethylamino)-5,6-difluoro-1,3-dihydroindol-2-one
CID 82235271
6-(azepan-1-yl)-3-(ethylamino)-1,3-dihydroindol-2-one
CID 43586559
6-cyclohexylsulfanyl-3-(propylamino)-1,3-dihydroindol-2-one
CID 60884081

Frequently Asked Questions

What is the IUPAC name of 3-(ethylamino)-6-(2-methylsulfonylethylsulfanyl)-1,3-dihydroindol-2-one?
The IUPAC name of 3-(ethylamino)-6-(2-methylsulfonylethylsulfanyl)-1,3-dihydroindol-2-one (CID 63658122) is 3-(ethylamino)-6-(2-methylsulfonylethylsulfanyl)-1,3-dihydroindol-2-one.
What is the SMILES notation for 3-(ethylamino)-6-(2-methylsulfonylethylsulfanyl)-1,3-dihydroindol-2-one?
The canonical SMILES for 3-(ethylamino)-6-(2-methylsulfonylethylsulfanyl)-1,3-dihydroindol-2-one is CCNC1C(=O)Nc2cc(SCCS(C)(=O)=O)ccc21.
What is the InChIKey of 3-(ethylamino)-6-(2-methylsulfonylethylsulfanyl)-1,3-dihydroindol-2-one?
The InChIKey is BJSVIAQSOSDAFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3S2/c1-3-14-12-10-5-4-9(8-11(10)15-13(12)16)19-6-7-20(2,17)18/h4-5,8,12,14H,3,6-7H2,1-2H3,(H,15,16).
What are the key properties of 3-(ethylamino)-6-(2-methylsulfonylethylsulfanyl)-1,3-dihydroindol-2-one?
3-(ethylamino)-6-(2-methylsulfonylethylsulfanyl)-1,3-dihydroindol-2-one has a molecular weight of 314.43 g/mol, XLogP of 1.43, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(ethylamino)-6-(2-methylsulfonylethylsulfanyl)-1,3-dihydroindol-2-one is sourced from PubChem (CID 63658122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).