5-pyrazin-2-yl-1-[2-[4-(trifluoromethoxy)phenoxy]ethyl]indole-2-carboxylic acid

C22H16F3N3O4 — CID 71212142

IUPAC5-pyrazin-2-yl-1-[2-[4-(trifluoromethoxy)phenoxy]ethyl]indole-2-carboxylic acid
SMILESO=C(O)c1cc2cc(-c3cnccn3)ccc2n1CCOc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C22H16F3N3O4/c23-22(24,25)32-17-4-2-16(3-5-17)31-10-9-28-19-6-1-14(18-13-26-7-8-27-18)11-15(19)12-20(28)21(29)30/h1-8,11-13H,9-10H2,(H,29,30)
InChIKeyIYDPQGPBGMUKGF-UHFFFAOYSA-N
MW443.38 g/mol
LogP4.77
Rot. Bonds7

About 5-pyrazin-2-yl-1-[2-[4-(trifluoromethoxy)phenoxy]ethyl]indole-2-carboxylic acid

5-pyrazin-2-yl-1-[2-[4-(trifluoromethoxy)phenoxy]ethyl]indole-2-carboxylic acid (PubChem CID 71212142) has the molecular formula C22H16F3N3O4 and a molecular weight of 443.38 g/mol. Its IUPAC name is 5-pyrazin-2-yl-1-[2-[4-(trifluoromethoxy)phenoxy]ethyl]indole-2-carboxylic acid.

Molecular Properties

Compound Name5-pyrazin-2-yl-1-[2-[4-(trifluoromethoxy)phenoxy]ethyl]indole-2-carboxylic acid
PubChem CID71212142
Molecular FormulaC22H16F3N3O4
Molecular Weight443.38 g/mol
Exact Mass443.11
IUPAC Name5-pyrazin-2-yl-1-[2-[4-(trifluoromethoxy)phenoxy]ethyl]indole-2-carboxylic acid
SMILESO=C(O)c1cc2cc(-c3cnccn3)ccc2n1CCOc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C22H16F3N3O4/c23-22(24,25)32-17-4-2-16(3-5-17)31-10-9-28-19-6-1-14(18-13-26-7-8-27-18)11-15(19)12-20(28)21(29)30/h1-8,11-13H,9-10H2,(H,29,30)
InChIKeyIYDPQGPBGMUKGF-UHFFFAOYSA-N
XLogP4.77
TPSA86.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.38
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-pyrazin-2-yl-1-[2-[4-(trifluoromethoxy)phenoxy]ethyl]indole-2-carboxylic acid?
The IUPAC name of 5-pyrazin-2-yl-1-[2-[4-(trifluoromethoxy)phenoxy]ethyl]indole-2-carboxylic acid (CID 71212142) is 5-pyrazin-2-yl-1-[2-[4-(trifluoromethoxy)phenoxy]ethyl]indole-2-carboxylic acid.
What is the SMILES notation for 5-pyrazin-2-yl-1-[2-[4-(trifluoromethoxy)phenoxy]ethyl]indole-2-carboxylic acid?
The canonical SMILES for 5-pyrazin-2-yl-1-[2-[4-(trifluoromethoxy)phenoxy]ethyl]indole-2-carboxylic acid is O=C(O)c1cc2cc(-c3cnccn3)ccc2n1CCOc1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 5-pyrazin-2-yl-1-[2-[4-(trifluoromethoxy)phenoxy]ethyl]indole-2-carboxylic acid?
The InChIKey is IYDPQGPBGMUKGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F3N3O4/c23-22(24,25)32-17-4-2-16(3-5-17)31-10-9-28-19-6-1-14(18-13-26-7-8-27-18)11-15(19)12-20(28)21(29)30/h1-8,11-13H,9-10H2,(H,29,30).
What are the key properties of 5-pyrazin-2-yl-1-[2-[4-(trifluoromethoxy)phenoxy]ethyl]indole-2-carboxylic acid?
5-pyrazin-2-yl-1-[2-[4-(trifluoromethoxy)phenoxy]ethyl]indole-2-carboxylic acid has a molecular weight of 443.38 g/mol, XLogP of 4.77, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-pyrazin-2-yl-1-[2-[4-(trifluoromethoxy)phenoxy]ethyl]indole-2-carboxylic acid is sourced from PubChem (CID 71212142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).