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

C22H13F6N3O4 — CID 57399929

IUPAC4-[5-[5-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]indol-1-yl]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)n1ccc2cc(-c3noc(-c4cc(C(F)(F)F)cc(C(F)(F)F)c4)n3)ccc21
InChIInChI=1S/C22H13F6N3O4/c23-21(24,25)14-8-13(9-15(10-14)22(26,27)28)20-29-19(30-35-20)12-1-2-16-11(7-12)5-6-31(16)17(32)3-4-18(33)34/h1-2,5-10H,3-4H2,(H,33,34)
InChIKeyDWJQOVAMVCWQQA-UHFFFAOYSA-N
MW497.35 g/mol
LogP5.90
Rot. Bonds5

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

4-[5-[5-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]indol-1-yl]-4-oxobutanoic acid (PubChem CID 57399929) has the molecular formula C22H13F6N3O4 and a molecular weight of 497.35 g/mol. Its IUPAC name is 4-[5-[5-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]indol-1-yl]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[5-[5-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]indol-1-yl]-4-oxobutanoic acid
PubChem CID57399929
Molecular FormulaC22H13F6N3O4
Molecular Weight497.35 g/mol
Exact Mass497.08
IUPAC Name4-[5-[5-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]indol-1-yl]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)n1ccc2cc(-c3noc(-c4cc(C(F)(F)F)cc(C(F)(F)F)c4)n3)ccc21
InChIInChI=1S/C22H13F6N3O4/c23-21(24,25)14-8-13(9-15(10-14)22(26,27)28)20-29-19(30-35-20)12-1-2-16-11(7-12)5-6-31(16)17(32)3-4-18(33)34/h1-2,5-10H,3-4H2,(H,33,34)
InChIKeyDWJQOVAMVCWQQA-UHFFFAOYSA-N
XLogP5.90
TPSA98.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.35
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[5-[5-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]indol-1-yl]-4-oxobutanoic acid?
The IUPAC name of 4-[5-[5-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]indol-1-yl]-4-oxobutanoic acid (CID 57399929) is 4-[5-[5-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]indol-1-yl]-4-oxobutanoic acid.
What is the SMILES notation for 4-[5-[5-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]indol-1-yl]-4-oxobutanoic acid?
The canonical SMILES for 4-[5-[5-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]indol-1-yl]-4-oxobutanoic acid is O=C(O)CCC(=O)n1ccc2cc(-c3noc(-c4cc(C(F)(F)F)cc(C(F)(F)F)c4)n3)ccc21.
What is the InChIKey of 4-[5-[5-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]indol-1-yl]-4-oxobutanoic acid?
The InChIKey is DWJQOVAMVCWQQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13F6N3O4/c23-21(24,25)14-8-13(9-15(10-14)22(26,27)28)20-29-19(30-35-20)12-1-2-16-11(7-12)5-6-31(16)17(32)3-4-18(33)34/h1-2,5-10H,3-4H2,(H,33,34).
What are the key properties of 4-[5-[5-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]indol-1-yl]-4-oxobutanoic acid?
4-[5-[5-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]indol-1-yl]-4-oxobutanoic acid has a molecular weight of 497.35 g/mol, XLogP of 5.90, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[5-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]indol-1-yl]-4-oxobutanoic acid is sourced from PubChem (CID 57399929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).