3-[4-[[5-[4-(trifluoromethyl)phenyl]-2,3-dihydroindol-1-yl]sulfonyl]phenyl]-4H-1,2,4-oxadiazol-5-one

C23H16F3N3O4S — CID 135924144

IUPAC3-[4-[[5-[4-(trifluoromethyl)phenyl]-2,3-dihydroindol-1-yl]sulfonyl]phenyl]-4H-1,2,4-oxadiazol-5-one
SMILESO=c1[nH]c(-c2ccc(S(=O)(=O)N3CCc4cc(-c5ccc(C(F)(F)F)cc5)ccc43)cc2)no1
InChIInChI=1S/C23H16F3N3O4S/c24-23(25,26)18-6-1-14(2-7-18)16-5-10-20-17(13-16)11-12-29(20)34(31,32)19-8-3-15(4-9-19)21-27-22(30)33-28-21/h1-10,13H,11-12H2,(H,27,28,30)
InChIKeyLMCCDNWVSAGZOR-UHFFFAOYSA-N
MW487.46 g/mol
LogP4.47
Rot. Bonds4

About 3-[4-[[5-[4-(trifluoromethyl)phenyl]-2,3-dihydroindol-1-yl]sulfonyl]phenyl]-4H-1,2,4-oxadiazol-5-one

3-[4-[[5-[4-(trifluoromethyl)phenyl]-2,3-dihydroindol-1-yl]sulfonyl]phenyl]-4H-1,2,4-oxadiazol-5-one (PubChem CID 135924144) has the molecular formula C23H16F3N3O4S and a molecular weight of 487.46 g/mol. Its IUPAC name is 3-[4-[[5-[4-(trifluoromethyl)phenyl]-2,3-dihydroindol-1-yl]sulfonyl]phenyl]-4H-1,2,4-oxadiazol-5-one.

Molecular Properties

Compound Name3-[4-[[5-[4-(trifluoromethyl)phenyl]-2,3-dihydroindol-1-yl]sulfonyl]phenyl]-4H-1,2,4-oxadiazol-5-one
PubChem CID135924144
Molecular FormulaC23H16F3N3O4S
Molecular Weight487.46 g/mol
Exact Mass487.08
IUPAC Name3-[4-[[5-[4-(trifluoromethyl)phenyl]-2,3-dihydroindol-1-yl]sulfonyl]phenyl]-4H-1,2,4-oxadiazol-5-one
SMILESO=c1[nH]c(-c2ccc(S(=O)(=O)N3CCc4cc(-c5ccc(C(F)(F)F)cc5)ccc43)cc2)no1
InChIInChI=1S/C23H16F3N3O4S/c24-23(25,26)18-6-1-14(2-7-18)16-5-10-20-17(13-16)11-12-29(20)34(31,32)19-8-3-15(4-9-19)21-27-22(30)33-28-21/h1-10,13H,11-12H2,(H,27,28,30)
InChIKeyLMCCDNWVSAGZOR-UHFFFAOYSA-N
XLogP4.47
TPSA96.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.46
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[[5-[4-(trifluoromethyl)phenyl]-2,3-dihydroindol-1-yl]sulfonyl]phenyl]-4H-1,2,4-oxadiazol-5-one?
The IUPAC name of 3-[4-[[5-[4-(trifluoromethyl)phenyl]-2,3-dihydroindol-1-yl]sulfonyl]phenyl]-4H-1,2,4-oxadiazol-5-one (CID 135924144) is 3-[4-[[5-[4-(trifluoromethyl)phenyl]-2,3-dihydroindol-1-yl]sulfonyl]phenyl]-4H-1,2,4-oxadiazol-5-one.
What is the SMILES notation for 3-[4-[[5-[4-(trifluoromethyl)phenyl]-2,3-dihydroindol-1-yl]sulfonyl]phenyl]-4H-1,2,4-oxadiazol-5-one?
The canonical SMILES for 3-[4-[[5-[4-(trifluoromethyl)phenyl]-2,3-dihydroindol-1-yl]sulfonyl]phenyl]-4H-1,2,4-oxadiazol-5-one is O=c1[nH]c(-c2ccc(S(=O)(=O)N3CCc4cc(-c5ccc(C(F)(F)F)cc5)ccc43)cc2)no1.
What is the InChIKey of 3-[4-[[5-[4-(trifluoromethyl)phenyl]-2,3-dihydroindol-1-yl]sulfonyl]phenyl]-4H-1,2,4-oxadiazol-5-one?
The InChIKey is LMCCDNWVSAGZOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16F3N3O4S/c24-23(25,26)18-6-1-14(2-7-18)16-5-10-20-17(13-16)11-12-29(20)34(31,32)19-8-3-15(4-9-19)21-27-22(30)33-28-21/h1-10,13H,11-12H2,(H,27,28,30).
What are the key properties of 3-[4-[[5-[4-(trifluoromethyl)phenyl]-2,3-dihydroindol-1-yl]sulfonyl]phenyl]-4H-1,2,4-oxadiazol-5-one?
3-[4-[[5-[4-(trifluoromethyl)phenyl]-2,3-dihydroindol-1-yl]sulfonyl]phenyl]-4H-1,2,4-oxadiazol-5-one has a molecular weight of 487.46 g/mol, XLogP of 4.47, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[5-[4-(trifluoromethyl)phenyl]-2,3-dihydroindol-1-yl]sulfonyl]phenyl]-4H-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 135924144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).