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

C26H20F3N3O3S — CID 24987097

IUPAC2,2-dimethyl-3-[5-[5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazol-3-yl]indol-1-yl]propanoic acid
SMILESCC(C)(Cn1ccc2cc(-c3noc(-c4cc(-c5ccccc5)c(C(F)(F)F)s4)n3)ccc21)C(=O)O
InChIInChI=1S/C26H20F3N3O3S/c1-25(2,24(33)34)14-32-11-10-16-12-17(8-9-19(16)32)22-30-23(35-31-22)20-13-18(15-6-4-3-5-7-15)21(36-20)26(27,28)29/h3-13H,14H2,1-2H3,(H,33,34)
InChIKeyJDKAJAKVJGLQIO-UHFFFAOYSA-N
MW511.53 g/mol
LogP7.22
Rot. Bonds6

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

2,2-dimethyl-3-[5-[5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazol-3-yl]indol-1-yl]propanoic acid (PubChem CID 24987097) has the molecular formula C26H20F3N3O3S and a molecular weight of 511.53 g/mol. Its IUPAC name is 2,2-dimethyl-3-[5-[5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazol-3-yl]indol-1-yl]propanoic acid.

Molecular Properties

Compound Name2,2-dimethyl-3-[5-[5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazol-3-yl]indol-1-yl]propanoic acid
PubChem CID24987097
Molecular FormulaC26H20F3N3O3S
Molecular Weight511.53 g/mol
Exact Mass511.12
IUPAC Name2,2-dimethyl-3-[5-[5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazol-3-yl]indol-1-yl]propanoic acid
SMILESCC(C)(Cn1ccc2cc(-c3noc(-c4cc(-c5ccccc5)c(C(F)(F)F)s4)n3)ccc21)C(=O)O
InChIInChI=1S/C26H20F3N3O3S/c1-25(2,24(33)34)14-32-11-10-16-12-17(8-9-19(16)32)22-30-23(35-31-22)20-13-18(15-6-4-3-5-7-15)21(36-20)26(27,28)29/h3-13H,14H2,1-2H3,(H,33,34)
InChIKeyJDKAJAKVJGLQIO-UHFFFAOYSA-N
XLogP7.22
TPSA81.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.53
LogP ≤ 57.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2,2-dimethyl-3-[5-[5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-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 2,2-dimethyl-3-[5-[5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazol-3-yl]indol-1-yl]propanoic acid?
The IUPAC name of 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) is 2,2-dimethyl-3-[5-[5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazol-3-yl]indol-1-yl]propanoic acid.
What is the SMILES notation for 2,2-dimethyl-3-[5-[5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazol-3-yl]indol-1-yl]propanoic acid?
The canonical SMILES for 2,2-dimethyl-3-[5-[5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazol-3-yl]indol-1-yl]propanoic acid is CC(C)(Cn1ccc2cc(-c3noc(-c4cc(-c5ccccc5)c(C(F)(F)F)s4)n3)ccc21)C(=O)O.
What is the InChIKey of 2,2-dimethyl-3-[5-[5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazol-3-yl]indol-1-yl]propanoic acid?
The InChIKey is JDKAJAKVJGLQIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20F3N3O3S/c1-25(2,24(33)34)14-32-11-10-16-12-17(8-9-19(16)32)22-30-23(35-31-22)20-13-18(15-6-4-3-5-7-15)21(36-20)26(27,28)29/h3-13H,14H2,1-2H3,(H,33,34).
What are the key properties of 2,2-dimethyl-3-[5-[5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazol-3-yl]indol-1-yl]propanoic acid?
2,2-dimethyl-3-[5-[5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazol-3-yl]indol-1-yl]propanoic acid has a molecular weight of 511.53 g/mol, XLogP of 7.22, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-[5-[5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazol-3-yl]indol-1-yl]propanoic acid is sourced from PubChem (CID 24987097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).