5-fluoro-1-(1H-imidazol-5-ylmethyl)-6-methylsulfonyl-2,3-dihydroindole

C13H14FN3O2S — CID 59468899

IUPAC5-fluoro-1-(1H-imidazol-5-ylmethyl)-6-methylsulfonyl-2,3-dihydroindole
SMILESCS(=O)(=O)c1cc2c(cc1F)CCN2Cc1cnc[nH]1
InChIInChI=1S/C13H14FN3O2S/c1-20(18,19)13-5-12-9(4-11(13)14)2-3-17(12)7-10-6-15-8-16-10/h4-6,8H,2-3,7H2,1H3,(H,15,16)
InChIKeyJCESQYLMZKPUKS-UHFFFAOYSA-N
MW295.34 g/mol
LogP1.51
Rot. Bonds3

About 5-fluoro-1-(1H-imidazol-5-ylmethyl)-6-methylsulfonyl-2,3-dihydroindole

5-fluoro-1-(1H-imidazol-5-ylmethyl)-6-methylsulfonyl-2,3-dihydroindole (PubChem CID 59468899) has the molecular formula C13H14FN3O2S and a molecular weight of 295.34 g/mol. Its IUPAC name is 5-fluoro-1-(1H-imidazol-5-ylmethyl)-6-methylsulfonyl-2,3-dihydroindole.

Molecular Properties

Compound Name5-fluoro-1-(1H-imidazol-5-ylmethyl)-6-methylsulfonyl-2,3-dihydroindole
PubChem CID59468899
Molecular FormulaC13H14FN3O2S
Molecular Weight295.34 g/mol
Exact Mass295.08
IUPAC Name5-fluoro-1-(1H-imidazol-5-ylmethyl)-6-methylsulfonyl-2,3-dihydroindole
SMILESCS(=O)(=O)c1cc2c(cc1F)CCN2Cc1cnc[nH]1
InChIInChI=1S/C13H14FN3O2S/c1-20(18,19)13-5-12-9(4-11(13)14)2-3-17(12)7-10-6-15-8-16-10/h4-6,8H,2-3,7H2,1H3,(H,15,16)
InChIKeyJCESQYLMZKPUKS-UHFFFAOYSA-N
XLogP1.51
TPSA66.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-1-(1H-imidazol-5-ylmethyl)-6-methylsulfonyl-2,3-dihydroindole?
The IUPAC name of 5-fluoro-1-(1H-imidazol-5-ylmethyl)-6-methylsulfonyl-2,3-dihydroindole (CID 59468899) is 5-fluoro-1-(1H-imidazol-5-ylmethyl)-6-methylsulfonyl-2,3-dihydroindole.
What is the SMILES notation for 5-fluoro-1-(1H-imidazol-5-ylmethyl)-6-methylsulfonyl-2,3-dihydroindole?
The canonical SMILES for 5-fluoro-1-(1H-imidazol-5-ylmethyl)-6-methylsulfonyl-2,3-dihydroindole is CS(=O)(=O)c1cc2c(cc1F)CCN2Cc1cnc[nH]1.
What is the InChIKey of 5-fluoro-1-(1H-imidazol-5-ylmethyl)-6-methylsulfonyl-2,3-dihydroindole?
The InChIKey is JCESQYLMZKPUKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FN3O2S/c1-20(18,19)13-5-12-9(4-11(13)14)2-3-17(12)7-10-6-15-8-16-10/h4-6,8H,2-3,7H2,1H3,(H,15,16).
What are the key properties of 5-fluoro-1-(1H-imidazol-5-ylmethyl)-6-methylsulfonyl-2,3-dihydroindole?
5-fluoro-1-(1H-imidazol-5-ylmethyl)-6-methylsulfonyl-2,3-dihydroindole has a molecular weight of 295.34 g/mol, XLogP of 1.51, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-1-(1H-imidazol-5-ylmethyl)-6-methylsulfonyl-2,3-dihydroindole is sourced from PubChem (CID 59468899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).