3-amino-4,6-difluoro-1-(thiolan-3-ylmethyl)-3H-indol-2-one

C13H14F2N2OS — CID 107131951

IUPAC3-amino-4,6-difluoro-1-(thiolan-3-ylmethyl)-3H-indol-2-one
SMILESNC1C(=O)N(CC2CCSC2)c2cc(F)cc(F)c21
InChIInChI=1S/C13H14F2N2OS/c14-8-3-9(15)11-10(4-8)17(13(18)12(11)16)5-7-1-2-19-6-7/h3-4,7,12H,1-2,5-6,16H2
InChIKeyIMJRBAGMAGPMBB-UHFFFAOYSA-N
MW284.33 g/mol
LogP2.06
Rot. Bonds2

About 3-amino-4,6-difluoro-1-(thiolan-3-ylmethyl)-3H-indol-2-one

3-amino-4,6-difluoro-1-(thiolan-3-ylmethyl)-3H-indol-2-one (PubChem CID 107131951) has the molecular formula C13H14F2N2OS and a molecular weight of 284.33 g/mol. Its IUPAC name is 3-amino-4,6-difluoro-1-(thiolan-3-ylmethyl)-3H-indol-2-one.

Molecular Properties

Compound Name3-amino-4,6-difluoro-1-(thiolan-3-ylmethyl)-3H-indol-2-one
PubChem CID107131951
Molecular FormulaC13H14F2N2OS
Molecular Weight284.33 g/mol
Exact Mass284.08
IUPAC Name3-amino-4,6-difluoro-1-(thiolan-3-ylmethyl)-3H-indol-2-one
SMILESNC1C(=O)N(CC2CCSC2)c2cc(F)cc(F)c21
InChIInChI=1S/C13H14F2N2OS/c14-8-3-9(15)11-10(4-8)17(13(18)12(11)16)5-7-1-2-19-6-7/h3-4,7,12H,1-2,5-6,16H2
InChIKeyIMJRBAGMAGPMBB-UHFFFAOYSA-N
XLogP2.06
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.33
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-amino-4,6-difluoro-1-(thiolan-3-ylmethyl)-3H-indol-2-one?
The IUPAC name of 3-amino-4,6-difluoro-1-(thiolan-3-ylmethyl)-3H-indol-2-one (CID 107131951) is 3-amino-4,6-difluoro-1-(thiolan-3-ylmethyl)-3H-indol-2-one.
What is the SMILES notation for 3-amino-4,6-difluoro-1-(thiolan-3-ylmethyl)-3H-indol-2-one?
The canonical SMILES for 3-amino-4,6-difluoro-1-(thiolan-3-ylmethyl)-3H-indol-2-one is NC1C(=O)N(CC2CCSC2)c2cc(F)cc(F)c21.
What is the InChIKey of 3-amino-4,6-difluoro-1-(thiolan-3-ylmethyl)-3H-indol-2-one?
The InChIKey is IMJRBAGMAGPMBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F2N2OS/c14-8-3-9(15)11-10(4-8)17(13(18)12(11)16)5-7-1-2-19-6-7/h3-4,7,12H,1-2,5-6,16H2.
What are the key properties of 3-amino-4,6-difluoro-1-(thiolan-3-ylmethyl)-3H-indol-2-one?
3-amino-4,6-difluoro-1-(thiolan-3-ylmethyl)-3H-indol-2-one has a molecular weight of 284.33 g/mol, XLogP of 2.06, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4,6-difluoro-1-(thiolan-3-ylmethyl)-3H-indol-2-one is sourced from PubChem (CID 107131951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).