4-[5-[5-[4-methoxy-3-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-3-yl]-2,3-dihydroindol-1-yl]-4-oxobutanoic acid

C22H18F3N3O6 — CID 44547861

IUPAC4-[5-[5-[4-methoxy-3-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-3-yl]-2,3-dihydroindol-1-yl]-4-oxobutanoic acid
SMILESCOc1ccc(-c2nc(-c3ccc4c(c3)CCN4C(=O)CCC(=O)O)no2)cc1OC(F)(F)F
InChIInChI=1S/C22H18F3N3O6/c1-32-16-5-3-14(11-17(16)33-22(23,24)25)21-26-20(27-34-21)13-2-4-15-12(10-13)8-9-28(15)18(29)6-7-19(30)31/h2-5,10-11H,6-9H2,1H3,(H,30,31)
InChIKeyVOIHOMUMPPVYHI-UHFFFAOYSA-N
MW477.40 g/mol
LogP4.06
Rot. Bonds7

About 4-[5-[5-[4-methoxy-3-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-3-yl]-2,3-dihydroindol-1-yl]-4-oxobutanoic acid

4-[5-[5-[4-methoxy-3-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-3-yl]-2,3-dihydroindol-1-yl]-4-oxobutanoic acid (PubChem CID 44547861) has the molecular formula C22H18F3N3O6 and a molecular weight of 477.40 g/mol. Its IUPAC name is 4-[5-[5-[4-methoxy-3-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-3-yl]-2,3-dihydroindol-1-yl]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[5-[5-[4-methoxy-3-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-3-yl]-2,3-dihydroindol-1-yl]-4-oxobutanoic acid
PubChem CID44547861
Molecular FormulaC22H18F3N3O6
Molecular Weight477.40 g/mol
Exact Mass477.11
IUPAC Name4-[5-[5-[4-methoxy-3-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-3-yl]-2,3-dihydroindol-1-yl]-4-oxobutanoic acid
SMILESCOc1ccc(-c2nc(-c3ccc4c(c3)CCN4C(=O)CCC(=O)O)no2)cc1OC(F)(F)F
InChIInChI=1S/C22H18F3N3O6/c1-32-16-5-3-14(11-17(16)33-22(23,24)25)21-26-20(27-34-21)13-2-4-15-12(10-13)8-9-28(15)18(29)6-7-19(30)31/h2-5,10-11H,6-9H2,1H3,(H,30,31)
InChIKeyVOIHOMUMPPVYHI-UHFFFAOYSA-N
XLogP4.06
TPSA114.99 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.40
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[5-[4-methoxy-3-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-3-yl]-2,3-dihydroindol-1-yl]-4-oxobutanoic acid?
The IUPAC name of 4-[5-[5-[4-methoxy-3-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-3-yl]-2,3-dihydroindol-1-yl]-4-oxobutanoic acid (CID 44547861) is 4-[5-[5-[4-methoxy-3-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-3-yl]-2,3-dihydroindol-1-yl]-4-oxobutanoic acid.
What is the SMILES notation for 4-[5-[5-[4-methoxy-3-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-3-yl]-2,3-dihydroindol-1-yl]-4-oxobutanoic acid?
The canonical SMILES for 4-[5-[5-[4-methoxy-3-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-3-yl]-2,3-dihydroindol-1-yl]-4-oxobutanoic acid is COc1ccc(-c2nc(-c3ccc4c(c3)CCN4C(=O)CCC(=O)O)no2)cc1OC(F)(F)F.
What is the InChIKey of 4-[5-[5-[4-methoxy-3-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-3-yl]-2,3-dihydroindol-1-yl]-4-oxobutanoic acid?
The InChIKey is VOIHOMUMPPVYHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F3N3O6/c1-32-16-5-3-14(11-17(16)33-22(23,24)25)21-26-20(27-34-21)13-2-4-15-12(10-13)8-9-28(15)18(29)6-7-19(30)31/h2-5,10-11H,6-9H2,1H3,(H,30,31).
What are the key properties of 4-[5-[5-[4-methoxy-3-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-3-yl]-2,3-dihydroindol-1-yl]-4-oxobutanoic acid?
4-[5-[5-[4-methoxy-3-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-3-yl]-2,3-dihydroindol-1-yl]-4-oxobutanoic acid has a molecular weight of 477.40 g/mol, XLogP of 4.06, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[5-[4-methoxy-3-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-3-yl]-2,3-dihydroindol-1-yl]-4-oxobutanoic acid is sourced from PubChem (CID 44547861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).