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

C26H18F3N3O3 — CID 24987453

IUPAC3-[4-[5-[4-phenyl-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]indol-1-yl]propanoic acid
SMILESO=C(O)CCn1ccc2c(-c3noc(-c4ccc(-c5ccccc5)c(C(F)(F)F)c4)n3)cccc21
InChIInChI=1S/C26H18F3N3O3/c27-26(28,29)21-15-17(9-10-18(21)16-5-2-1-3-6-16)25-30-24(31-35-25)20-7-4-8-22-19(20)11-13-32(22)14-12-23(33)34/h1-11,13,15H,12,14H2,(H,33,34)
InChIKeyNORSCQNGKKVMIO-UHFFFAOYSA-N
MW477.44 g/mol
LogP6.52
Rot. Bonds6

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

3-[4-[5-[4-phenyl-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]indol-1-yl]propanoic acid (PubChem CID 24987453) has the molecular formula C26H18F3N3O3 and a molecular weight of 477.44 g/mol. Its IUPAC name is 3-[4-[5-[4-phenyl-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]indol-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-[5-[4-phenyl-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]indol-1-yl]propanoic acid
PubChem CID24987453
Molecular FormulaC26H18F3N3O3
Molecular Weight477.44 g/mol
Exact Mass477.13
IUPAC Name3-[4-[5-[4-phenyl-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]indol-1-yl]propanoic acid
SMILESO=C(O)CCn1ccc2c(-c3noc(-c4ccc(-c5ccccc5)c(C(F)(F)F)c4)n3)cccc21
InChIInChI=1S/C26H18F3N3O3/c27-26(28,29)21-15-17(9-10-18(21)16-5-2-1-3-6-16)25-30-24(31-35-25)20-7-4-8-22-19(20)11-13-32(22)14-12-23(33)34/h1-11,13,15H,12,14H2,(H,33,34)
InChIKeyNORSCQNGKKVMIO-UHFFFAOYSA-N
XLogP6.52
TPSA81.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.44
LogP ≤ 56.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-[4-[5-[4-phenyl-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]indol-1-yl]propanoic 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 3-[4-[5-[4-phenyl-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]indol-1-yl]propanoic acid?
The IUPAC name of 3-[4-[5-[4-phenyl-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]indol-1-yl]propanoic acid (CID 24987453) is 3-[4-[5-[4-phenyl-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]indol-1-yl]propanoic acid.
What is the SMILES notation for 3-[4-[5-[4-phenyl-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]indol-1-yl]propanoic acid?
The canonical SMILES for 3-[4-[5-[4-phenyl-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]indol-1-yl]propanoic acid is O=C(O)CCn1ccc2c(-c3noc(-c4ccc(-c5ccccc5)c(C(F)(F)F)c4)n3)cccc21.
What is the InChIKey of 3-[4-[5-[4-phenyl-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]indol-1-yl]propanoic acid?
The InChIKey is NORSCQNGKKVMIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18F3N3O3/c27-26(28,29)21-15-17(9-10-18(21)16-5-2-1-3-6-16)25-30-24(31-35-25)20-7-4-8-22-19(20)11-13-32(22)14-12-23(33)34/h1-11,13,15H,12,14H2,(H,33,34).
What are the key properties of 3-[4-[5-[4-phenyl-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]indol-1-yl]propanoic acid?
3-[4-[5-[4-phenyl-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]indol-1-yl]propanoic acid has a molecular weight of 477.44 g/mol, XLogP of 6.52, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[5-[4-phenyl-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]indol-1-yl]propanoic acid is sourced from PubChem (CID 24987453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).