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

C26H20F3N3O3S — CID 59318376

IUPACethyl 3-[5-[5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazol-3-yl]indol-1-yl]propanoate
SMILESCCOC(=O)CCn1ccc2cc(-c3noc(-c4cc(-c5ccccc5)c(C(F)(F)F)s4)n3)ccc21
InChIInChI=1S/C26H20F3N3O3S/c1-2-34-22(33)11-13-32-12-10-17-14-18(8-9-20(17)32)24-30-25(35-31-24)21-15-19(16-6-4-3-5-7-16)23(36-21)26(27,28)29/h3-10,12,14-15H,2,11,13H2,1H3
InChIKeyYZHIVMSMTNAZAV-UHFFFAOYSA-N
MW511.53 g/mol
LogP7.06
Rot. Bonds7

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

ethyl 3-[5-[5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazol-3-yl]indol-1-yl]propanoate (PubChem CID 59318376) has the molecular formula C26H20F3N3O3S and a molecular weight of 511.53 g/mol. Its IUPAC name is ethyl 3-[5-[5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazol-3-yl]indol-1-yl]propanoate.

Molecular Properties

Compound Nameethyl 3-[5-[5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazol-3-yl]indol-1-yl]propanoate
PubChem CID59318376
Molecular FormulaC26H20F3N3O3S
Molecular Weight511.53 g/mol
Exact Mass511.12
IUPAC Nameethyl 3-[5-[5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazol-3-yl]indol-1-yl]propanoate
SMILESCCOC(=O)CCn1ccc2cc(-c3noc(-c4cc(-c5ccccc5)c(C(F)(F)F)s4)n3)ccc21
InChIInChI=1S/C26H20F3N3O3S/c1-2-34-22(33)11-13-32-12-10-17-14-18(8-9-20(17)32)24-30-25(35-31-24)21-15-19(16-6-4-3-5-7-16)23(36-21)26(27,28)29/h3-10,12,14-15H,2,11,13H2,1H3
InChIKeyYZHIVMSMTNAZAV-UHFFFAOYSA-N
XLogP7.06
TPSA70.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.53
LogP ≤ 57.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 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 3-[5-[5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazol-3-yl]indol-1-yl]propanoate (CID 59318376) is ethyl 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 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 3-[5-[5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazol-3-yl]indol-1-yl]propanoate is CCOC(=O)CCn1ccc2cc(-c3noc(-c4cc(-c5ccccc5)c(C(F)(F)F)s4)n3)ccc21.
What is the InChIKey of ethyl 3-[5-[5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazol-3-yl]indol-1-yl]propanoate?
The InChIKey is YZHIVMSMTNAZAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20F3N3O3S/c1-2-34-22(33)11-13-32-12-10-17-14-18(8-9-20(17)32)24-30-25(35-31-24)21-15-19(16-6-4-3-5-7-16)23(36-21)26(27,28)29/h3-10,12,14-15H,2,11,13H2,1H3.
What are the key properties of ethyl 3-[5-[5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazol-3-yl]indol-1-yl]propanoate?
ethyl 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 511.53 g/mol, XLogP of 7.06, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 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 59318376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).