2-[2-[3-(2,2,2-trifluoroacetyl)-7-(trifluoromethoxy)indol-1-yl]ethoxy]ethyl 2,2,2-trifluoroacetate

C17H12F9NO5 — CID 86671600

IUPAC2-[2-[3-(2,2,2-trifluoroacetyl)-7-(trifluoromethoxy)indol-1-yl]ethoxy]ethyl 2,2,2-trifluoroacetate
SMILESO=C(OCCOCCn1cc(C(=O)C(F)(F)F)c2cccc(OC(F)(F)F)c21)C(F)(F)F
InChIInChI=1S/C17H12F9NO5/c18-15(19,20)13(28)10-8-27(4-5-30-6-7-31-14(29)16(21,22)23)12-9(10)2-1-3-11(12)32-17(24,25)26/h1-3,8H,4-7H2
InChIKeyLOCPIRUPJIZGDF-UHFFFAOYSA-N
MW481.27 g/mol
LogP4.41
Rot. Bonds8

About 2-[2-[3-(2,2,2-trifluoroacetyl)-7-(trifluoromethoxy)indol-1-yl]ethoxy]ethyl 2,2,2-trifluoroacetate

2-[2-[3-(2,2,2-trifluoroacetyl)-7-(trifluoromethoxy)indol-1-yl]ethoxy]ethyl 2,2,2-trifluoroacetate (PubChem CID 86671600) has the molecular formula C17H12F9NO5 and a molecular weight of 481.27 g/mol. Its IUPAC name is 2-[2-[3-(2,2,2-trifluoroacetyl)-7-(trifluoromethoxy)indol-1-yl]ethoxy]ethyl 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name2-[2-[3-(2,2,2-trifluoroacetyl)-7-(trifluoromethoxy)indol-1-yl]ethoxy]ethyl 2,2,2-trifluoroacetate
PubChem CID86671600
Molecular FormulaC17H12F9NO5
Molecular Weight481.27 g/mol
Exact Mass481.06
IUPAC Name2-[2-[3-(2,2,2-trifluoroacetyl)-7-(trifluoromethoxy)indol-1-yl]ethoxy]ethyl 2,2,2-trifluoroacetate
SMILESO=C(OCCOCCn1cc(C(=O)C(F)(F)F)c2cccc(OC(F)(F)F)c21)C(F)(F)F
InChIInChI=1S/C17H12F9NO5/c18-15(19,20)13(28)10-8-27(4-5-30-6-7-31-14(29)16(21,22)23)12-9(10)2-1-3-11(12)32-17(24,25)26/h1-3,8H,4-7H2
InChIKeyLOCPIRUPJIZGDF-UHFFFAOYSA-N
XLogP4.41
TPSA66.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.27
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-(2,2,2-trifluoroacetyl)-7-(trifluoromethoxy)indol-1-yl]ethoxy]ethyl 2,2,2-trifluoroacetate?
The IUPAC name of 2-[2-[3-(2,2,2-trifluoroacetyl)-7-(trifluoromethoxy)indol-1-yl]ethoxy]ethyl 2,2,2-trifluoroacetate (CID 86671600) is 2-[2-[3-(2,2,2-trifluoroacetyl)-7-(trifluoromethoxy)indol-1-yl]ethoxy]ethyl 2,2,2-trifluoroacetate.
What is the SMILES notation for 2-[2-[3-(2,2,2-trifluoroacetyl)-7-(trifluoromethoxy)indol-1-yl]ethoxy]ethyl 2,2,2-trifluoroacetate?
The canonical SMILES for 2-[2-[3-(2,2,2-trifluoroacetyl)-7-(trifluoromethoxy)indol-1-yl]ethoxy]ethyl 2,2,2-trifluoroacetate is O=C(OCCOCCn1cc(C(=O)C(F)(F)F)c2cccc(OC(F)(F)F)c21)C(F)(F)F.
What is the InChIKey of 2-[2-[3-(2,2,2-trifluoroacetyl)-7-(trifluoromethoxy)indol-1-yl]ethoxy]ethyl 2,2,2-trifluoroacetate?
The InChIKey is LOCPIRUPJIZGDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F9NO5/c18-15(19,20)13(28)10-8-27(4-5-30-6-7-31-14(29)16(21,22)23)12-9(10)2-1-3-11(12)32-17(24,25)26/h1-3,8H,4-7H2.
What are the key properties of 2-[2-[3-(2,2,2-trifluoroacetyl)-7-(trifluoromethoxy)indol-1-yl]ethoxy]ethyl 2,2,2-trifluoroacetate?
2-[2-[3-(2,2,2-trifluoroacetyl)-7-(trifluoromethoxy)indol-1-yl]ethoxy]ethyl 2,2,2-trifluoroacetate has a molecular weight of 481.27 g/mol, XLogP of 4.41, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-(2,2,2-trifluoroacetyl)-7-(trifluoromethoxy)indol-1-yl]ethoxy]ethyl 2,2,2-trifluoroacetate is sourced from PubChem (CID 86671600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).