5-fluoro-3-hydroxy-6-[methyl(thiolan-3-yl)amino]-1,3-dihydroindol-2-one

C13H15FN2O2S — CID 80758489

IUPAC5-fluoro-3-hydroxy-6-[methyl(thiolan-3-yl)amino]-1,3-dihydroindol-2-one
SMILESCN(c1cc2c(cc1F)C(O)C(=O)N2)C1CCSC1
InChIInChI=1S/C13H15FN2O2S/c1-16(7-2-3-19-6-7)11-5-10-8(4-9(11)14)12(17)13(18)15-10/h4-5,7,12,17H,2-3,6H2,1H3,(H,15,18)
InChIKeyVGDNEYYIRADRMS-UHFFFAOYSA-N
MW282.34 g/mol
LogP1.75
Rot. Bonds2

About 5-fluoro-3-hydroxy-6-[methyl(thiolan-3-yl)amino]-1,3-dihydroindol-2-one

5-fluoro-3-hydroxy-6-[methyl(thiolan-3-yl)amino]-1,3-dihydroindol-2-one (PubChem CID 80758489) has the molecular formula C13H15FN2O2S and a molecular weight of 282.34 g/mol. Its IUPAC name is 5-fluoro-3-hydroxy-6-[methyl(thiolan-3-yl)amino]-1,3-dihydroindol-2-one.

Molecular Properties

Compound Name5-fluoro-3-hydroxy-6-[methyl(thiolan-3-yl)amino]-1,3-dihydroindol-2-one
PubChem CID80758489
Molecular FormulaC13H15FN2O2S
Molecular Weight282.34 g/mol
Exact Mass282.08
IUPAC Name5-fluoro-3-hydroxy-6-[methyl(thiolan-3-yl)amino]-1,3-dihydroindol-2-one
SMILESCN(c1cc2c(cc1F)C(O)C(=O)N2)C1CCSC1
InChIInChI=1S/C13H15FN2O2S/c1-16(7-2-3-19-6-7)11-5-10-8(4-9(11)14)12(17)13(18)15-10/h4-5,7,12,17H,2-3,6H2,1H3,(H,15,18)
InChIKeyVGDNEYYIRADRMS-UHFFFAOYSA-N
XLogP1.75
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-3-hydroxy-6-[methyl(thiolan-3-yl)amino]-1,3-dihydroindol-2-one?
The IUPAC name of 5-fluoro-3-hydroxy-6-[methyl(thiolan-3-yl)amino]-1,3-dihydroindol-2-one (CID 80758489) is 5-fluoro-3-hydroxy-6-[methyl(thiolan-3-yl)amino]-1,3-dihydroindol-2-one.
What is the SMILES notation for 5-fluoro-3-hydroxy-6-[methyl(thiolan-3-yl)amino]-1,3-dihydroindol-2-one?
The canonical SMILES for 5-fluoro-3-hydroxy-6-[methyl(thiolan-3-yl)amino]-1,3-dihydroindol-2-one is CN(c1cc2c(cc1F)C(O)C(=O)N2)C1CCSC1.
What is the InChIKey of 5-fluoro-3-hydroxy-6-[methyl(thiolan-3-yl)amino]-1,3-dihydroindol-2-one?
The InChIKey is VGDNEYYIRADRMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FN2O2S/c1-16(7-2-3-19-6-7)11-5-10-8(4-9(11)14)12(17)13(18)15-10/h4-5,7,12,17H,2-3,6H2,1H3,(H,15,18).
What are the key properties of 5-fluoro-3-hydroxy-6-[methyl(thiolan-3-yl)amino]-1,3-dihydroindol-2-one?
5-fluoro-3-hydroxy-6-[methyl(thiolan-3-yl)amino]-1,3-dihydroindol-2-one has a molecular weight of 282.34 g/mol, XLogP of 1.75, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-3-hydroxy-6-[methyl(thiolan-3-yl)amino]-1,3-dihydroindol-2-one is sourced from PubChem (CID 80758489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).