methyl 4-[5-[3-(trifluoromethyl)-4-(1,1,1-trifluoropropan-2-yloxy)phenyl]-1,2,4-oxadiazol-3-yl]indole-1-carboxylate

C22H15F6N3O4 — CID 59214238

IUPACmethyl 4-[5-[3-(trifluoromethyl)-4-(1,1,1-trifluoropropan-2-yloxy)phenyl]-1,2,4-oxadiazol-3-yl]indole-1-carboxylate
SMILESCOC(=O)n1ccc2c(-c3noc(-c4ccc(OC(C)C(F)(F)F)c(C(F)(F)F)c4)n3)cccc21
InChIInChI=1S/C22H15F6N3O4/c1-11(21(23,24)25)34-17-7-6-12(10-15(17)22(26,27)28)19-29-18(30-35-19)14-4-3-5-16-13(14)8-9-31(16)20(32)33-2/h3-11H,1-2H3
InChIKeyOCUJGHAIFDAPGL-UHFFFAOYSA-N
MW499.37 g/mol
LogP6.32
Rot. Bonds4

About methyl 4-[5-[3-(trifluoromethyl)-4-(1,1,1-trifluoropropan-2-yloxy)phenyl]-1,2,4-oxadiazol-3-yl]indole-1-carboxylate

methyl 4-[5-[3-(trifluoromethyl)-4-(1,1,1-trifluoropropan-2-yloxy)phenyl]-1,2,4-oxadiazol-3-yl]indole-1-carboxylate (PubChem CID 59214238) has the molecular formula C22H15F6N3O4 and a molecular weight of 499.37 g/mol. Its IUPAC name is methyl 4-[5-[3-(trifluoromethyl)-4-(1,1,1-trifluoropropan-2-yloxy)phenyl]-1,2,4-oxadiazol-3-yl]indole-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[5-[3-(trifluoromethyl)-4-(1,1,1-trifluoropropan-2-yloxy)phenyl]-1,2,4-oxadiazol-3-yl]indole-1-carboxylate
PubChem CID59214238
Molecular FormulaC22H15F6N3O4
Molecular Weight499.37 g/mol
Exact Mass499.10
IUPAC Namemethyl 4-[5-[3-(trifluoromethyl)-4-(1,1,1-trifluoropropan-2-yloxy)phenyl]-1,2,4-oxadiazol-3-yl]indole-1-carboxylate
SMILESCOC(=O)n1ccc2c(-c3noc(-c4ccc(OC(C)C(F)(F)F)c(C(F)(F)F)c4)n3)cccc21
InChIInChI=1S/C22H15F6N3O4/c1-11(21(23,24)25)34-17-7-6-12(10-15(17)22(26,27)28)19-29-18(30-35-19)14-4-3-5-16-13(14)8-9-31(16)20(32)33-2/h3-11H,1-2H3
InChIKeyOCUJGHAIFDAPGL-UHFFFAOYSA-N
XLogP6.32
TPSA79.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.37
LogP ≤ 56.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[5-[3-(trifluoromethyl)-4-(1,1,1-trifluoropropan-2-yloxy)phenyl]-1,2,4-oxadiazol-3-yl]indole-1-carboxylate?
The IUPAC name of methyl 4-[5-[3-(trifluoromethyl)-4-(1,1,1-trifluoropropan-2-yloxy)phenyl]-1,2,4-oxadiazol-3-yl]indole-1-carboxylate (CID 59214238) is methyl 4-[5-[3-(trifluoromethyl)-4-(1,1,1-trifluoropropan-2-yloxy)phenyl]-1,2,4-oxadiazol-3-yl]indole-1-carboxylate.
What is the SMILES notation for methyl 4-[5-[3-(trifluoromethyl)-4-(1,1,1-trifluoropropan-2-yloxy)phenyl]-1,2,4-oxadiazol-3-yl]indole-1-carboxylate?
The canonical SMILES for methyl 4-[5-[3-(trifluoromethyl)-4-(1,1,1-trifluoropropan-2-yloxy)phenyl]-1,2,4-oxadiazol-3-yl]indole-1-carboxylate is COC(=O)n1ccc2c(-c3noc(-c4ccc(OC(C)C(F)(F)F)c(C(F)(F)F)c4)n3)cccc21.
What is the InChIKey of methyl 4-[5-[3-(trifluoromethyl)-4-(1,1,1-trifluoropropan-2-yloxy)phenyl]-1,2,4-oxadiazol-3-yl]indole-1-carboxylate?
The InChIKey is OCUJGHAIFDAPGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15F6N3O4/c1-11(21(23,24)25)34-17-7-6-12(10-15(17)22(26,27)28)19-29-18(30-35-19)14-4-3-5-16-13(14)8-9-31(16)20(32)33-2/h3-11H,1-2H3.
What are the key properties of methyl 4-[5-[3-(trifluoromethyl)-4-(1,1,1-trifluoropropan-2-yloxy)phenyl]-1,2,4-oxadiazol-3-yl]indole-1-carboxylate?
methyl 4-[5-[3-(trifluoromethyl)-4-(1,1,1-trifluoropropan-2-yloxy)phenyl]-1,2,4-oxadiazol-3-yl]indole-1-carboxylate has a molecular weight of 499.37 g/mol, XLogP of 6.32, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[5-[3-(trifluoromethyl)-4-(1,1,1-trifluoropropan-2-yloxy)phenyl]-1,2,4-oxadiazol-3-yl]indole-1-carboxylate is sourced from PubChem (CID 59214238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).