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

C28H24F3N3O3S — CID 59318385

IUPACethyl 2,2-dimethyl-3-[5-[5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazol-3-yl]indol-1-yl]propanoate
SMILESCCOC(=O)C(C)(C)Cn1ccc2cc(-c3noc(-c4cc(-c5ccccc5)c(C(F)(F)F)s4)n3)ccc21
InChIInChI=1S/C28H24F3N3O3S/c1-4-36-26(35)27(2,3)16-34-13-12-18-14-19(10-11-21(18)34)24-32-25(37-33-24)22-15-20(17-8-6-5-7-9-17)23(38-22)28(29,30)31/h5-15H,4,16H2,1-3H3
InChIKeyOIZPKTGRPCVKAT-UHFFFAOYSA-N
MW539.58 g/mol
LogP7.69
Rot. Bonds7

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

ethyl 2,2-dimethyl-3-[5-[5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazol-3-yl]indol-1-yl]propanoate (PubChem CID 59318385) has the molecular formula C28H24F3N3O3S and a molecular weight of 539.58 g/mol. Its IUPAC name is ethyl 2,2-dimethyl-3-[5-[5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazol-3-yl]indol-1-yl]propanoate.

Molecular Properties

Compound Nameethyl 2,2-dimethyl-3-[5-[5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazol-3-yl]indol-1-yl]propanoate
PubChem CID59318385
Molecular FormulaC28H24F3N3O3S
Molecular Weight539.58 g/mol
Exact Mass539.15
IUPAC Nameethyl 2,2-dimethyl-3-[5-[5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazol-3-yl]indol-1-yl]propanoate
SMILESCCOC(=O)C(C)(C)Cn1ccc2cc(-c3noc(-c4cc(-c5ccccc5)c(C(F)(F)F)s4)n3)ccc21
InChIInChI=1S/C28H24F3N3O3S/c1-4-36-26(35)27(2,3)16-34-13-12-18-14-19(10-11-21(18)34)24-32-25(37-33-24)22-15-20(17-8-6-5-7-9-17)23(38-22)28(29,30)31/h5-15H,4,16H2,1-3H3
InChIKeyOIZPKTGRPCVKAT-UHFFFAOYSA-N
XLogP7.69
TPSA70.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.58
LogP ≤ 57.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 2,2-dimethyl-3-[5-[5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazol-3-yl]indol-1-yl]propanoate?
The IUPAC name of 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) is ethyl 2,2-dimethyl-3-[5-[5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazol-3-yl]indol-1-yl]propanoate.
What is the SMILES notation for ethyl 2,2-dimethyl-3-[5-[5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazol-3-yl]indol-1-yl]propanoate?
The canonical SMILES for ethyl 2,2-dimethyl-3-[5-[5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazol-3-yl]indol-1-yl]propanoate is CCOC(=O)C(C)(C)Cn1ccc2cc(-c3noc(-c4cc(-c5ccccc5)c(C(F)(F)F)s4)n3)ccc21.
What is the InChIKey of ethyl 2,2-dimethyl-3-[5-[5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazol-3-yl]indol-1-yl]propanoate?
The InChIKey is OIZPKTGRPCVKAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24F3N3O3S/c1-4-36-26(35)27(2,3)16-34-13-12-18-14-19(10-11-21(18)34)24-32-25(37-33-24)22-15-20(17-8-6-5-7-9-17)23(38-22)28(29,30)31/h5-15H,4,16H2,1-3H3.
What are the key properties of ethyl 2,2-dimethyl-3-[5-[5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazol-3-yl]indol-1-yl]propanoate?
ethyl 2,2-dimethyl-3-[5-[5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazol-3-yl]indol-1-yl]propanoate has a molecular weight of 539.58 g/mol, XLogP of 7.69, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,2-dimethyl-3-[5-[5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazol-3-yl]indol-1-yl]propanoate is sourced from PubChem (CID 59318385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).