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

C25H18F3N3O3S — CID 59318408

IUPACethyl 2-[5-[5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazol-3-yl]indol-1-yl]acetate
SMILESCCOC(=O)Cn1ccc2cc(-c3noc(-c4cc(-c5ccccc5)c(C(F)(F)F)s4)n3)ccc21
InChIInChI=1S/C25H18F3N3O3S/c1-2-33-21(32)14-31-11-10-16-12-17(8-9-19(16)31)23-29-24(34-30-23)20-13-18(15-6-4-3-5-7-15)22(35-20)25(26,27)28/h3-13H,2,14H2,1H3
InChIKeyDDYUTRINZPDVFW-UHFFFAOYSA-N
MW497.50 g/mol
LogP6.67
Rot. Bonds6

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

ethyl 2-[5-[5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazol-3-yl]indol-1-yl]acetate (PubChem CID 59318408) has the molecular formula C25H18F3N3O3S and a molecular weight of 497.50 g/mol. Its IUPAC name is ethyl 2-[5-[5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazol-3-yl]indol-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[5-[5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazol-3-yl]indol-1-yl]acetate
PubChem CID59318408
Molecular FormulaC25H18F3N3O3S
Molecular Weight497.50 g/mol
Exact Mass497.10
IUPAC Nameethyl 2-[5-[5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazol-3-yl]indol-1-yl]acetate
SMILESCCOC(=O)Cn1ccc2cc(-c3noc(-c4cc(-c5ccccc5)c(C(F)(F)F)s4)n3)ccc21
InChIInChI=1S/C25H18F3N3O3S/c1-2-33-21(32)14-31-11-10-16-12-17(8-9-19(16)31)23-29-24(34-30-23)20-13-18(15-6-4-3-5-7-15)22(35-20)25(26,27)28/h3-13H,2,14H2,1H3
InChIKeyDDYUTRINZPDVFW-UHFFFAOYSA-N
XLogP6.67
TPSA70.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.50
LogP ≤ 56.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5-[5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazol-3-yl]indol-1-yl]acetate?
The IUPAC name of ethyl 2-[5-[5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazol-3-yl]indol-1-yl]acetate (CID 59318408) is ethyl 2-[5-[5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazol-3-yl]indol-1-yl]acetate.
What is the SMILES notation for ethyl 2-[5-[5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazol-3-yl]indol-1-yl]acetate?
The canonical SMILES for ethyl 2-[5-[5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazol-3-yl]indol-1-yl]acetate is CCOC(=O)Cn1ccc2cc(-c3noc(-c4cc(-c5ccccc5)c(C(F)(F)F)s4)n3)ccc21.
What is the InChIKey of ethyl 2-[5-[5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazol-3-yl]indol-1-yl]acetate?
The InChIKey is DDYUTRINZPDVFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18F3N3O3S/c1-2-33-21(32)14-31-11-10-16-12-17(8-9-19(16)31)23-29-24(34-30-23)20-13-18(15-6-4-3-5-7-15)22(35-20)25(26,27)28/h3-13H,2,14H2,1H3.
What are the key properties of ethyl 2-[5-[5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazol-3-yl]indol-1-yl]acetate?
ethyl 2-[5-[5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazol-3-yl]indol-1-yl]acetate has a molecular weight of 497.50 g/mol, XLogP of 6.67, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[5-[5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazol-3-yl]indol-1-yl]acetate is sourced from PubChem (CID 59318408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).