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

C49H35F3N6O6S — CID 159233324

IUPAC3-[5-[5-(4-phenylthiophen-2-yl)-1,2,4-oxadiazol-3-yl]indol-1-yl]propanoic acid;3-[5-[5-[3-phenyl-4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]indol-1-yl]propanoic acid
SMILESO=C(O)CCn1ccc2cc(-c3noc(-c4cc(-c5ccccc5)cs4)n3)ccc21.O=C(O)CCn1ccc2cc(-c3noc(-c4ccc(C(F)(F)F)c(-c5ccccc5)c4)n3)ccc21
InChIInChI=1S/C26H18F3N3O3.C23H17N3O3S/c27-26(28,29)21-8-6-19(15-20(21)16-4-2-1-3-5-16)25-30-24(31-35-25)18-7-9-22-17(14-18)10-12-32(22)13-11-23(33)34;27-21(28)9-11-26-10-8-16-12-17(6-7-19(16)26)22-24-23(29-25-22)20-13-18(14-30-20)15-4-2-1-3-5-15/h1-10,12,14-15H,11,13H2,(H,33,34);1-8,10,12-14H,9,11H2,(H,27,28)
InChIKeyKTEBETLGEOJCSN-UHFFFAOYSA-N
MW892.92 g/mol
LogP12.08
Rot. Bonds12

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

3-[5-[5-(4-phenylthiophen-2-yl)-1,2,4-oxadiazol-3-yl]indol-1-yl]propanoic acid;3-[5-[5-[3-phenyl-4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]indol-1-yl]propanoic acid (PubChem CID 159233324) has the molecular formula C49H35F3N6O6S and a molecular weight of 892.92 g/mol. Its IUPAC name is 3-[5-[5-(4-phenylthiophen-2-yl)-1,2,4-oxadiazol-3-yl]indol-1-yl]propanoic acid;3-[5-[5-[3-phenyl-4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]indol-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[5-[5-(4-phenylthiophen-2-yl)-1,2,4-oxadiazol-3-yl]indol-1-yl]propanoic acid;3-[5-[5-[3-phenyl-4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]indol-1-yl]propanoic acid
PubChem CID159233324
Molecular FormulaC49H35F3N6O6S
Molecular Weight892.92 g/mol
Exact Mass892.23
IUPAC Name3-[5-[5-(4-phenylthiophen-2-yl)-1,2,4-oxadiazol-3-yl]indol-1-yl]propanoic acid;3-[5-[5-[3-phenyl-4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]indol-1-yl]propanoic acid
SMILESO=C(O)CCn1ccc2cc(-c3noc(-c4cc(-c5ccccc5)cs4)n3)ccc21.O=C(O)CCn1ccc2cc(-c3noc(-c4ccc(C(F)(F)F)c(-c5ccccc5)c4)n3)ccc21
InChIInChI=1S/C26H18F3N3O3.C23H17N3O3S/c27-26(28,29)21-8-6-19(15-20(21)16-4-2-1-3-5-16)25-30-24(31-35-25)18-7-9-22-17(14-18)10-12-32(22)13-11-23(33)34;27-21(28)9-11-26-10-8-16-12-17(6-7-19(16)26)22-24-23(29-25-22)20-13-18(14-30-20)15-4-2-1-3-5-15/h1-10,12,14-15H,11,13H2,(H,33,34);1-8,10,12-14H,9,11H2,(H,27,28)
InChIKeyKTEBETLGEOJCSN-UHFFFAOYSA-N
XLogP12.08
TPSA162.30 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500892.92
LogP ≤ 512.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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

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Related Compounds

3-(5-{5-[4-phenyl-5-(trifluoromethyl)-2-thienyl]-1,2,4-oxadiazol-3-yl}-1H-indol-1-yl)propanoic acid
CID 24824724
3-(3-Chloro-5-{5-[4-phenyl-5-(trifluoromethyl)-2-thienyl]-1,2,4-oxadiazol-3-yl}-1H-indol-1-yl)propanoic acid
CID 24986383
3-[4-[5-[4-Phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazol-3-yl]indol-1-yl]propanoic acid
CID 24986741
2-[5-[5-[4-Phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazol-3-yl]indol-1-yl]acetic acid
CID 24986745
2,2-Dimethyl-3-[5-[5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazol-3-yl]indol-1-yl]propanoic acid
CID 24987097
4-[4-[5-[4-Phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazol-3-yl]indol-1-yl]butanoic acid
CID 24987831
3-[3-Chloro-4-[5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazol-3-yl]indol-1-yl]propanoic acid
CID 24988566
3-(5-{5-[6-(Trifluoromethyl)-3-biphenylyl]-1,2,4-oxadiazol-3-yl}-1H-indol-1-yl)propanoic acid
CID 24989305
Sodium 3-(5-{5-[4-phenyl-5-(trifluoromethyl)-2-thienyl]-1,2,4-oxadiazol-3-yl}-1H-indol-1-yl)propionate
CID 59318357
Ethyl 3-(5-{5-[4-phenyl-5-(trifluoromethyl)-2-thienyl]-1,2,4-oxadiazol-3-yl}-1H-indol-1-yl)propanoate
CID 59318376
Ethyl 2,2-dimethyl-3-[5-[5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazol-3-yl]indol-1-yl]propanoate
CID 59318385
Ethyl 2-[5-[5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazol-3-yl]indol-1-yl]acetate
CID 59318408

Frequently Asked Questions

What is the IUPAC name of 3-[5-[5-(4-phenylthiophen-2-yl)-1,2,4-oxadiazol-3-yl]indol-1-yl]propanoic acid;3-[5-[5-[3-phenyl-4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]indol-1-yl]propanoic acid?
The IUPAC name of 3-[5-[5-(4-phenylthiophen-2-yl)-1,2,4-oxadiazol-3-yl]indol-1-yl]propanoic acid;3-[5-[5-[3-phenyl-4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]indol-1-yl]propanoic acid (CID 159233324) is 3-[5-[5-(4-phenylthiophen-2-yl)-1,2,4-oxadiazol-3-yl]indol-1-yl]propanoic acid;3-[5-[5-[3-phenyl-4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]indol-1-yl]propanoic acid.
What is the SMILES notation for 3-[5-[5-(4-phenylthiophen-2-yl)-1,2,4-oxadiazol-3-yl]indol-1-yl]propanoic acid;3-[5-[5-[3-phenyl-4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]indol-1-yl]propanoic acid?
The canonical SMILES for 3-[5-[5-(4-phenylthiophen-2-yl)-1,2,4-oxadiazol-3-yl]indol-1-yl]propanoic acid;3-[5-[5-[3-phenyl-4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]indol-1-yl]propanoic acid is O=C(O)CCn1ccc2cc(-c3noc(-c4cc(-c5ccccc5)cs4)n3)ccc21.O=C(O)CCn1ccc2cc(-c3noc(-c4ccc(C(F)(F)F)c(-c5ccccc5)c4)n3)ccc21.
What is the InChIKey of 3-[5-[5-(4-phenylthiophen-2-yl)-1,2,4-oxadiazol-3-yl]indol-1-yl]propanoic acid;3-[5-[5-[3-phenyl-4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]indol-1-yl]propanoic acid?
The InChIKey is KTEBETLGEOJCSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18F3N3O3.C23H17N3O3S/c27-26(28,29)21-8-6-19(15-20(21)16-4-2-1-3-5-16)25-30-24(31-35-25)18-7-9-22-17(14-18)10-12-32(22)13-11-23(33)34;27-21(28)9-11-26-10-8-16-12-17(6-7-19(16)26)22-24-23(29-25-22)20-13-18(14-30-20)15-4-2-1-3-5-15/h1-10,12,14-15H,11,13H2,(H,33,34);1-8,10,12-14H,9,11H2,(H,27,28).
What are the key properties of 3-[5-[5-(4-phenylthiophen-2-yl)-1,2,4-oxadiazol-3-yl]indol-1-yl]propanoic acid;3-[5-[5-[3-phenyl-4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]indol-1-yl]propanoic acid?
3-[5-[5-(4-phenylthiophen-2-yl)-1,2,4-oxadiazol-3-yl]indol-1-yl]propanoic acid;3-[5-[5-[3-phenyl-4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]indol-1-yl]propanoic acid has a molecular weight of 892.92 g/mol, XLogP of 12.08, 12 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[5-(4-phenylthiophen-2-yl)-1,2,4-oxadiazol-3-yl]indol-1-yl]propanoic acid;3-[5-[5-[3-phenyl-4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]indol-1-yl]propanoic acid is sourced from PubChem (CID 159233324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).