1-[5-[4-(methylsulfonylmethyl)-6-morpholin-4-ylpyrimidin-2-yl]-2,3-dihydroindol-1-yl]ethanone

C20H24N4O4S — CID 141179429

IUPAC1-[5-[4-(methylsulfonylmethyl)-6-morpholin-4-ylpyrimidin-2-yl]-2,3-dihydroindol-1-yl]ethanone
SMILESCC(=O)N1CCc2cc(-c3nc(CS(C)(=O)=O)cc(N4CCOCC4)n3)ccc21
InChIInChI=1S/C20H24N4O4S/c1-14(25)24-6-5-15-11-16(3-4-18(15)24)20-21-17(13-29(2,26)27)12-19(22-20)23-7-9-28-10-8-23/h3-4,11-12H,5-10,13H2,1-2H3
InChIKeyYPWVGVKPFADYLR-UHFFFAOYSA-N
MW416.50 g/mol
LogP1.43
Rot. Bonds4

About 1-[5-[4-(methylsulfonylmethyl)-6-morpholin-4-ylpyrimidin-2-yl]-2,3-dihydroindol-1-yl]ethanone

1-[5-[4-(methylsulfonylmethyl)-6-morpholin-4-ylpyrimidin-2-yl]-2,3-dihydroindol-1-yl]ethanone (PubChem CID 141179429) has the molecular formula C20H24N4O4S and a molecular weight of 416.50 g/mol. Its IUPAC name is 1-[5-[4-(methylsulfonylmethyl)-6-morpholin-4-ylpyrimidin-2-yl]-2,3-dihydroindol-1-yl]ethanone.

Molecular Properties

Compound Name1-[5-[4-(methylsulfonylmethyl)-6-morpholin-4-ylpyrimidin-2-yl]-2,3-dihydroindol-1-yl]ethanone
PubChem CID141179429
Molecular FormulaC20H24N4O4S
Molecular Weight416.50 g/mol
Exact Mass416.15
IUPAC Name1-[5-[4-(methylsulfonylmethyl)-6-morpholin-4-ylpyrimidin-2-yl]-2,3-dihydroindol-1-yl]ethanone
SMILESCC(=O)N1CCc2cc(-c3nc(CS(C)(=O)=O)cc(N4CCOCC4)n3)ccc21
InChIInChI=1S/C20H24N4O4S/c1-14(25)24-6-5-15-11-16(3-4-18(15)24)20-21-17(13-29(2,26)27)12-19(22-20)23-7-9-28-10-8-23/h3-4,11-12H,5-10,13H2,1-2H3
InChIKeyYPWVGVKPFADYLR-UHFFFAOYSA-N
XLogP1.43
TPSA92.70 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.50
LogP ≤ 51.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[4-(methylsulfonylmethyl)-6-morpholin-4-ylpyrimidin-2-yl]-2,3-dihydroindol-1-yl]ethanone?
The IUPAC name of 1-[5-[4-(methylsulfonylmethyl)-6-morpholin-4-ylpyrimidin-2-yl]-2,3-dihydroindol-1-yl]ethanone (CID 141179429) is 1-[5-[4-(methylsulfonylmethyl)-6-morpholin-4-ylpyrimidin-2-yl]-2,3-dihydroindol-1-yl]ethanone.
What is the SMILES notation for 1-[5-[4-(methylsulfonylmethyl)-6-morpholin-4-ylpyrimidin-2-yl]-2,3-dihydroindol-1-yl]ethanone?
The canonical SMILES for 1-[5-[4-(methylsulfonylmethyl)-6-morpholin-4-ylpyrimidin-2-yl]-2,3-dihydroindol-1-yl]ethanone is CC(=O)N1CCc2cc(-c3nc(CS(C)(=O)=O)cc(N4CCOCC4)n3)ccc21.
What is the InChIKey of 1-[5-[4-(methylsulfonylmethyl)-6-morpholin-4-ylpyrimidin-2-yl]-2,3-dihydroindol-1-yl]ethanone?
The InChIKey is YPWVGVKPFADYLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O4S/c1-14(25)24-6-5-15-11-16(3-4-18(15)24)20-21-17(13-29(2,26)27)12-19(22-20)23-7-9-28-10-8-23/h3-4,11-12H,5-10,13H2,1-2H3.
What are the key properties of 1-[5-[4-(methylsulfonylmethyl)-6-morpholin-4-ylpyrimidin-2-yl]-2,3-dihydroindol-1-yl]ethanone?
1-[5-[4-(methylsulfonylmethyl)-6-morpholin-4-ylpyrimidin-2-yl]-2,3-dihydroindol-1-yl]ethanone has a molecular weight of 416.50 g/mol, XLogP of 1.43, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[4-(methylsulfonylmethyl)-6-morpholin-4-ylpyrimidin-2-yl]-2,3-dihydroindol-1-yl]ethanone is sourced from PubChem (CID 141179429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).