1-[5-[5-fluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-1-methylpyrazol-3-yl]-4-morpholin-4-ylbutan-1-one

C27H29FN4O4S — CID 58505879

IUPAC1-[5-[5-fluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-1-methylpyrazol-3-yl]-4-morpholin-4-ylbutan-1-one
SMILESCc1ccc(S(=O)(=O)n2cc(-c3cc(C(=O)CCCN4CCOCC4)nn3C)c3cc(F)ccc32)cc1
InChIInChI=1S/C27H29FN4O4S/c1-19-5-8-21(9-6-19)37(34,35)32-18-23(22-16-20(28)7-10-25(22)32)26-17-24(29-30(26)2)27(33)4-3-11-31-12-14-36-15-13-31/h5-10,16-18H,3-4,11-15H2,1-2H3
InChIKeyKJZAUKOFVPXYAW-UHFFFAOYSA-N
MW524.62 g/mol
LogP4.02
Rot. Bonds8

About 1-[5-[5-fluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-1-methylpyrazol-3-yl]-4-morpholin-4-ylbutan-1-one

1-[5-[5-fluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-1-methylpyrazol-3-yl]-4-morpholin-4-ylbutan-1-one (PubChem CID 58505879) has the molecular formula C27H29FN4O4S and a molecular weight of 524.62 g/mol. Its IUPAC name is 1-[5-[5-fluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-1-methylpyrazol-3-yl]-4-morpholin-4-ylbutan-1-one.

Molecular Properties

Compound Name1-[5-[5-fluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-1-methylpyrazol-3-yl]-4-morpholin-4-ylbutan-1-one
PubChem CID58505879
Molecular FormulaC27H29FN4O4S
Molecular Weight524.62 g/mol
Exact Mass524.19
IUPAC Name1-[5-[5-fluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-1-methylpyrazol-3-yl]-4-morpholin-4-ylbutan-1-one
SMILESCc1ccc(S(=O)(=O)n2cc(-c3cc(C(=O)CCCN4CCOCC4)nn3C)c3cc(F)ccc32)cc1
InChIInChI=1S/C27H29FN4O4S/c1-19-5-8-21(9-6-19)37(34,35)32-18-23(22-16-20(28)7-10-25(22)32)26-17-24(29-30(26)2)27(33)4-3-11-31-12-14-36-15-13-31/h5-10,16-18H,3-4,11-15H2,1-2H3
InChIKeyKJZAUKOFVPXYAW-UHFFFAOYSA-N
XLogP4.02
TPSA86.43 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.62
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[5-fluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-1-methylpyrazol-3-yl]-4-morpholin-4-ylbutan-1-one?
The IUPAC name of 1-[5-[5-fluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-1-methylpyrazol-3-yl]-4-morpholin-4-ylbutan-1-one (CID 58505879) is 1-[5-[5-fluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-1-methylpyrazol-3-yl]-4-morpholin-4-ylbutan-1-one.
What is the SMILES notation for 1-[5-[5-fluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-1-methylpyrazol-3-yl]-4-morpholin-4-ylbutan-1-one?
The canonical SMILES for 1-[5-[5-fluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-1-methylpyrazol-3-yl]-4-morpholin-4-ylbutan-1-one is Cc1ccc(S(=O)(=O)n2cc(-c3cc(C(=O)CCCN4CCOCC4)nn3C)c3cc(F)ccc32)cc1.
What is the InChIKey of 1-[5-[5-fluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-1-methylpyrazol-3-yl]-4-morpholin-4-ylbutan-1-one?
The InChIKey is KJZAUKOFVPXYAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29FN4O4S/c1-19-5-8-21(9-6-19)37(34,35)32-18-23(22-16-20(28)7-10-25(22)32)26-17-24(29-30(26)2)27(33)4-3-11-31-12-14-36-15-13-31/h5-10,16-18H,3-4,11-15H2,1-2H3.
What are the key properties of 1-[5-[5-fluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-1-methylpyrazol-3-yl]-4-morpholin-4-ylbutan-1-one?
1-[5-[5-fluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-1-methylpyrazol-3-yl]-4-morpholin-4-ylbutan-1-one has a molecular weight of 524.62 g/mol, XLogP of 4.02, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[5-fluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-1-methylpyrazol-3-yl]-4-morpholin-4-ylbutan-1-one is sourced from PubChem (CID 58505879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).