1-[2-[4-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]pyrazol-1-yl]ethyl]imidazolidin-2-one

C22H20FN5O3S — CID 118060654

IUPAC1-[2-[4-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]pyrazol-1-yl]ethyl]imidazolidin-2-one
SMILESO=C1NCCN1CCn1cc(-c2cn(S(=O)(=O)c3ccccc3)c3cc(F)ccc23)cn1
InChIInChI=1S/C22H20FN5O3S/c23-17-6-7-19-20(16-13-25-27(14-16)11-10-26-9-8-24-22(26)29)15-28(21(19)12-17)32(30,31)18-4-2-1-3-5-18/h1-7,12-15H,8-11H2,(H,24,29)
InChIKeyVKYOIUPOQDSBCH-UHFFFAOYSA-N
MW453.50 g/mol
LogP2.91
Rot. Bonds6

About 1-[2-[4-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]pyrazol-1-yl]ethyl]imidazolidin-2-one

1-[2-[4-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]pyrazol-1-yl]ethyl]imidazolidin-2-one (PubChem CID 118060654) has the molecular formula C22H20FN5O3S and a molecular weight of 453.50 g/mol. Its IUPAC name is 1-[2-[4-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]pyrazol-1-yl]ethyl]imidazolidin-2-one.

Molecular Properties

Compound Name1-[2-[4-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]pyrazol-1-yl]ethyl]imidazolidin-2-one
PubChem CID118060654
Molecular FormulaC22H20FN5O3S
Molecular Weight453.50 g/mol
Exact Mass453.13
IUPAC Name1-[2-[4-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]pyrazol-1-yl]ethyl]imidazolidin-2-one
SMILESO=C1NCCN1CCn1cc(-c2cn(S(=O)(=O)c3ccccc3)c3cc(F)ccc23)cn1
InChIInChI=1S/C22H20FN5O3S/c23-17-6-7-19-20(16-13-25-27(14-16)11-10-26-9-8-24-22(26)29)15-28(21(19)12-17)32(30,31)18-4-2-1-3-5-18/h1-7,12-15H,8-11H2,(H,24,29)
InChIKeyVKYOIUPOQDSBCH-UHFFFAOYSA-N
XLogP2.91
TPSA89.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.50
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]pyrazol-1-yl]ethyl]imidazolidin-2-one?
The IUPAC name of 1-[2-[4-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]pyrazol-1-yl]ethyl]imidazolidin-2-one (CID 118060654) is 1-[2-[4-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]pyrazol-1-yl]ethyl]imidazolidin-2-one.
What is the SMILES notation for 1-[2-[4-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]pyrazol-1-yl]ethyl]imidazolidin-2-one?
The canonical SMILES for 1-[2-[4-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]pyrazol-1-yl]ethyl]imidazolidin-2-one is O=C1NCCN1CCn1cc(-c2cn(S(=O)(=O)c3ccccc3)c3cc(F)ccc23)cn1.
What is the InChIKey of 1-[2-[4-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]pyrazol-1-yl]ethyl]imidazolidin-2-one?
The InChIKey is VKYOIUPOQDSBCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FN5O3S/c23-17-6-7-19-20(16-13-25-27(14-16)11-10-26-9-8-24-22(26)29)15-28(21(19)12-17)32(30,31)18-4-2-1-3-5-18/h1-7,12-15H,8-11H2,(H,24,29).
What are the key properties of 1-[2-[4-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]pyrazol-1-yl]ethyl]imidazolidin-2-one?
1-[2-[4-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]pyrazol-1-yl]ethyl]imidazolidin-2-one has a molecular weight of 453.50 g/mol, XLogP of 2.91, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]pyrazol-1-yl]ethyl]imidazolidin-2-one is sourced from PubChem (CID 118060654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).