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

C21H16F3N3O3 — CID 58838193

IUPAC3-[1-[[5-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]methyl]indol-3-yl]propanoic acid
SMILESO=C(O)CCc1cn(Cc2noc(-c3cccc(C(F)(F)F)c3)n2)c2ccccc12
InChIInChI=1S/C21H16F3N3O3/c22-21(23,24)15-5-3-4-13(10-15)20-25-18(26-30-20)12-27-11-14(8-9-19(28)29)16-6-1-2-7-17(16)27/h1-7,10-11H,8-9,12H2,(H,28,29)
InChIKeyBVWJUYFMJSNHLP-UHFFFAOYSA-N
MW415.37 g/mol
LogP4.78
Rot. Bonds6

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

3-[1-[[5-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]methyl]indol-3-yl]propanoic acid (PubChem CID 58838193) has the molecular formula C21H16F3N3O3 and a molecular weight of 415.37 g/mol. Its IUPAC name is 3-[1-[[5-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]methyl]indol-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-[[5-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]methyl]indol-3-yl]propanoic acid
PubChem CID58838193
Molecular FormulaC21H16F3N3O3
Molecular Weight415.37 g/mol
Exact Mass415.11
IUPAC Name3-[1-[[5-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]methyl]indol-3-yl]propanoic acid
SMILESO=C(O)CCc1cn(Cc2noc(-c3cccc(C(F)(F)F)c3)n2)c2ccccc12
InChIInChI=1S/C21H16F3N3O3/c22-21(23,24)15-5-3-4-13(10-15)20-25-18(26-30-20)12-27-11-14(8-9-19(28)29)16-6-1-2-7-17(16)27/h1-7,10-11H,8-9,12H2,(H,28,29)
InChIKeyBVWJUYFMJSNHLP-UHFFFAOYSA-N
XLogP4.78
TPSA81.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.37
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-[1-[[5-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]methyl]indol-3-yl]propanoic acid with MolForge

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Related Compounds

2-[5-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]acetic acid
CID 3492218
3-[[2-(trifluoromethyl)indol-1-yl]methyl]-5-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 90913596
3-[1-[(3-fluorophenyl)methyl]indol-3-yl]propanoic acid
CID 43825874
3-(triazol-1-ylmethyl)-5-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 167810623
3-(naphthalen-1-yloxymethyl)-5-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 42692407
3-phenyl-5-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 19324593
ethyl 4-[[5-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]methyl]piperazine-1-carboxylate
CID 10045540
2-(1-benzylindol-3-yl)-N'-[[3-(trifluoromethyl)phenyl]methyl]acetohydrazide
CID 54467660
2-[5-[3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]acetic acid
CID 4200420
2-(1,1-difluoroethyl)-4-(trifluoromethyl)-1-[[5-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]methyl]indole-5-carbonitrile
CID 87387580
N-methyl-1-[5-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]propan-2-amine
CID 115079251
3-[1-(3-hydroxy-3-methylbutyl)indol-3-yl]propanoic acid
CID 79354758

Frequently Asked Questions

What is the IUPAC name of 3-[1-[[5-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]methyl]indol-3-yl]propanoic acid?
The IUPAC name of 3-[1-[[5-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]methyl]indol-3-yl]propanoic acid (CID 58838193) is 3-[1-[[5-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]methyl]indol-3-yl]propanoic acid.
What is the SMILES notation for 3-[1-[[5-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]methyl]indol-3-yl]propanoic acid?
The canonical SMILES for 3-[1-[[5-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]methyl]indol-3-yl]propanoic acid is O=C(O)CCc1cn(Cc2noc(-c3cccc(C(F)(F)F)c3)n2)c2ccccc12.
What is the InChIKey of 3-[1-[[5-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]methyl]indol-3-yl]propanoic acid?
The InChIKey is BVWJUYFMJSNHLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F3N3O3/c22-21(23,24)15-5-3-4-13(10-15)20-25-18(26-30-20)12-27-11-14(8-9-19(28)29)16-6-1-2-7-17(16)27/h1-7,10-11H,8-9,12H2,(H,28,29).
What are the key properties of 3-[1-[[5-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]methyl]indol-3-yl]propanoic acid?
3-[1-[[5-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]methyl]indol-3-yl]propanoic acid has a molecular weight of 415.37 g/mol, XLogP of 4.78, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[[5-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]methyl]indol-3-yl]propanoic acid is sourced from PubChem (CID 58838193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).