3-[4-[5-[4-(2-methylpropyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]indol-1-yl]propanoic acid

C24H22F3N3O3 — CID 24988564

IUPAC3-[4-[5-[4-(2-methylpropyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]indol-1-yl]propanoic acid
SMILESCC(C)Cc1ccc(-c2nc(-c3cccc4c3ccn4CCC(=O)O)no2)cc1C(F)(F)F
InChIInChI=1S/C24H22F3N3O3/c1-14(2)12-15-6-7-16(13-19(15)24(25,26)27)23-28-22(29-33-23)18-4-3-5-20-17(18)8-10-30(20)11-9-21(31)32/h3-8,10,13-14H,9,11-12H2,1-2H3,(H,31,32)
InChIKeyBGXPNVXUXLUWGQ-UHFFFAOYSA-N
MW457.45 g/mol
LogP6.05
Rot. Bonds7

About 3-[4-[5-[4-(2-methylpropyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]indol-1-yl]propanoic acid

3-[4-[5-[4-(2-methylpropyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]indol-1-yl]propanoic acid (PubChem CID 24988564) has the molecular formula C24H22F3N3O3 and a molecular weight of 457.45 g/mol. Its IUPAC name is 3-[4-[5-[4-(2-methylpropyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]indol-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-[5-[4-(2-methylpropyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]indol-1-yl]propanoic acid
PubChem CID24988564
Molecular FormulaC24H22F3N3O3
Molecular Weight457.45 g/mol
Exact Mass457.16
IUPAC Name3-[4-[5-[4-(2-methylpropyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]indol-1-yl]propanoic acid
SMILESCC(C)Cc1ccc(-c2nc(-c3cccc4c3ccn4CCC(=O)O)no2)cc1C(F)(F)F
InChIInChI=1S/C24H22F3N3O3/c1-14(2)12-15-6-7-16(13-19(15)24(25,26)27)23-28-22(29-33-23)18-4-3-5-20-17(18)8-10-30(20)11-9-21(31)32/h3-8,10,13-14H,9,11-12H2,1-2H3,(H,31,32)
InChIKeyBGXPNVXUXLUWGQ-UHFFFAOYSA-N
XLogP6.05
TPSA81.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.45
LogP ≤ 56.05
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-(2-methylpropyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]indol-1-yl]propanoic acid?
The IUPAC name of 3-[4-[5-[4-(2-methylpropyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]indol-1-yl]propanoic acid (CID 24988564) is 3-[4-[5-[4-(2-methylpropyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]indol-1-yl]propanoic acid.
What is the SMILES notation for 3-[4-[5-[4-(2-methylpropyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]indol-1-yl]propanoic acid?
The canonical SMILES for 3-[4-[5-[4-(2-methylpropyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]indol-1-yl]propanoic acid is CC(C)Cc1ccc(-c2nc(-c3cccc4c3ccn4CCC(=O)O)no2)cc1C(F)(F)F.
What is the InChIKey of 3-[4-[5-[4-(2-methylpropyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]indol-1-yl]propanoic acid?
The InChIKey is BGXPNVXUXLUWGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F3N3O3/c1-14(2)12-15-6-7-16(13-19(15)24(25,26)27)23-28-22(29-33-23)18-4-3-5-20-17(18)8-10-30(20)11-9-21(31)32/h3-8,10,13-14H,9,11-12H2,1-2H3,(H,31,32).
What are the key properties of 3-[4-[5-[4-(2-methylpropyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]indol-1-yl]propanoic acid?
3-[4-[5-[4-(2-methylpropyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]indol-1-yl]propanoic acid has a molecular weight of 457.45 g/mol, XLogP of 6.05, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[5-[4-(2-methylpropyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]indol-1-yl]propanoic acid is sourced from PubChem (CID 24988564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).