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

C23H14F3N3O3S — CID 24986745

IUPAC2-[5-[5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazol-3-yl]indol-1-yl]acetic acid
SMILESO=C(O)Cn1ccc2cc(-c3noc(-c4cc(-c5ccccc5)c(C(F)(F)F)s4)n3)ccc21
InChIInChI=1S/C23H14F3N3O3S/c24-23(25,26)20-16(13-4-2-1-3-5-13)11-18(33-20)22-27-21(28-32-22)15-6-7-17-14(10-15)8-9-29(17)12-19(30)31/h1-11H,12H2,(H,30,31)
InChIKeyJQVFIRYJMBZLQN-UHFFFAOYSA-N
MW469.44 g/mol
LogP6.19
Rot. Bonds5

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

2-[5-[5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazol-3-yl]indol-1-yl]acetic acid (PubChem CID 24986745) has the molecular formula C23H14F3N3O3S and a molecular weight of 469.44 g/mol. Its IUPAC name is 2-[5-[5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazol-3-yl]indol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[5-[5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazol-3-yl]indol-1-yl]acetic acid
PubChem CID24986745
Molecular FormulaC23H14F3N3O3S
Molecular Weight469.44 g/mol
Exact Mass469.07
IUPAC Name2-[5-[5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazol-3-yl]indol-1-yl]acetic acid
SMILESO=C(O)Cn1ccc2cc(-c3noc(-c4cc(-c5ccccc5)c(C(F)(F)F)s4)n3)ccc21
InChIInChI=1S/C23H14F3N3O3S/c24-23(25,26)20-16(13-4-2-1-3-5-13)11-18(33-20)22-27-21(28-32-22)15-6-7-17-14(10-15)8-9-29(17)12-19(30)31/h1-11H,12H2,(H,30,31)
InChIKeyJQVFIRYJMBZLQN-UHFFFAOYSA-N
XLogP6.19
TPSA81.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.44
LogP ≤ 56.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazol-3-yl]indol-1-yl]acetic acid?
The IUPAC name of 2-[5-[5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazol-3-yl]indol-1-yl]acetic acid (CID 24986745) is 2-[5-[5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazol-3-yl]indol-1-yl]acetic acid.
What is the SMILES notation for 2-[5-[5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazol-3-yl]indol-1-yl]acetic acid?
The canonical SMILES for 2-[5-[5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazol-3-yl]indol-1-yl]acetic acid is O=C(O)Cn1ccc2cc(-c3noc(-c4cc(-c5ccccc5)c(C(F)(F)F)s4)n3)ccc21.
What is the InChIKey of 2-[5-[5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazol-3-yl]indol-1-yl]acetic acid?
The InChIKey is JQVFIRYJMBZLQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14F3N3O3S/c24-23(25,26)20-16(13-4-2-1-3-5-13)11-18(33-20)22-27-21(28-32-22)15-6-7-17-14(10-15)8-9-29(17)12-19(30)31/h1-11H,12H2,(H,30,31).
What are the key properties of 2-[5-[5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazol-3-yl]indol-1-yl]acetic acid?
2-[5-[5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazol-3-yl]indol-1-yl]acetic acid has a molecular weight of 469.44 g/mol, XLogP of 6.19, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazol-3-yl]indol-1-yl]acetic acid is sourced from PubChem (CID 24986745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).