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

C23H20F3N3O4 — CID 44548010

IUPAC4-[5-[5-[4-ethyl-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]-2,3-dihydroindol-1-yl]-4-oxobutanoic acid
SMILESCCc1ccc(-c2nc(-c3ccc4c(c3)CCN4C(=O)CCC(=O)O)no2)cc1C(F)(F)F
InChIInChI=1S/C23H20F3N3O4/c1-2-13-3-4-16(12-17(13)23(24,25)26)22-27-21(28-33-22)15-5-6-18-14(11-15)9-10-29(18)19(30)7-8-20(31)32/h3-6,11-12H,2,7-10H2,1H3,(H,31,32)
InChIKeyKKFNCSCZYDWYCE-UHFFFAOYSA-N
MW459.42 g/mol
LogP4.74
Rot. Bonds6

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

4-[5-[5-[4-ethyl-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]-2,3-dihydroindol-1-yl]-4-oxobutanoic acid (PubChem CID 44548010) has the molecular formula C23H20F3N3O4 and a molecular weight of 459.42 g/mol. Its IUPAC name is 4-[5-[5-[4-ethyl-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]-2,3-dihydroindol-1-yl]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[5-[5-[4-ethyl-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]-2,3-dihydroindol-1-yl]-4-oxobutanoic acid
PubChem CID44548010
Molecular FormulaC23H20F3N3O4
Molecular Weight459.42 g/mol
Exact Mass459.14
IUPAC Name4-[5-[5-[4-ethyl-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]-2,3-dihydroindol-1-yl]-4-oxobutanoic acid
SMILESCCc1ccc(-c2nc(-c3ccc4c(c3)CCN4C(=O)CCC(=O)O)no2)cc1C(F)(F)F
InChIInChI=1S/C23H20F3N3O4/c1-2-13-3-4-16(12-17(13)23(24,25)26)22-27-21(28-33-22)15-5-6-18-14(11-15)9-10-29(18)19(30)7-8-20(31)32/h3-6,11-12H,2,7-10H2,1H3,(H,31,32)
InChIKeyKKFNCSCZYDWYCE-UHFFFAOYSA-N
XLogP4.74
TPSA96.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.42
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[5-[4-ethyl-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]-2,3-dihydroindol-1-yl]-4-oxobutanoic acid?
The IUPAC name of 4-[5-[5-[4-ethyl-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]-2,3-dihydroindol-1-yl]-4-oxobutanoic acid (CID 44548010) is 4-[5-[5-[4-ethyl-3-(trifluoromethyl)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-ethyl-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]-2,3-dihydroindol-1-yl]-4-oxobutanoic acid?
The canonical SMILES for 4-[5-[5-[4-ethyl-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]-2,3-dihydroindol-1-yl]-4-oxobutanoic acid is CCc1ccc(-c2nc(-c3ccc4c(c3)CCN4C(=O)CCC(=O)O)no2)cc1C(F)(F)F.
What is the InChIKey of 4-[5-[5-[4-ethyl-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]-2,3-dihydroindol-1-yl]-4-oxobutanoic acid?
The InChIKey is KKFNCSCZYDWYCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F3N3O4/c1-2-13-3-4-16(12-17(13)23(24,25)26)22-27-21(28-33-22)15-5-6-18-14(11-15)9-10-29(18)19(30)7-8-20(31)32/h3-6,11-12H,2,7-10H2,1H3,(H,31,32).
What are the key properties of 4-[5-[5-[4-ethyl-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]-2,3-dihydroindol-1-yl]-4-oxobutanoic acid?
4-[5-[5-[4-ethyl-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]-2,3-dihydroindol-1-yl]-4-oxobutanoic acid has a molecular weight of 459.42 g/mol, XLogP of 4.74, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[5-[4-ethyl-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]-2,3-dihydroindol-1-yl]-4-oxobutanoic acid is sourced from PubChem (CID 44548010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).