5-pyridin-3-yl-1-[2-[4-(trifluoromethoxy)phenoxy]ethyl]indole-2-carboxylic acid

C23H17F3N2O4 — CID 71212145

IUPAC5-pyridin-3-yl-1-[2-[4-(trifluoromethoxy)phenoxy]ethyl]indole-2-carboxylic acid
SMILESO=C(O)c1cc2cc(-c3cccnc3)ccc2n1CCOc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C23H17F3N2O4/c24-23(25,26)32-19-6-4-18(5-7-19)31-11-10-28-20-8-3-15(16-2-1-9-27-14-16)12-17(20)13-21(28)22(29)30/h1-9,12-14H,10-11H2,(H,29,30)
InChIKeyABDNGOJRJMGYNZ-UHFFFAOYSA-N
MW442.39 g/mol
LogP5.38
Rot. Bonds7

About 5-pyridin-3-yl-1-[2-[4-(trifluoromethoxy)phenoxy]ethyl]indole-2-carboxylic acid

5-pyridin-3-yl-1-[2-[4-(trifluoromethoxy)phenoxy]ethyl]indole-2-carboxylic acid (PubChem CID 71212145) has the molecular formula C23H17F3N2O4 and a molecular weight of 442.39 g/mol. Its IUPAC name is 5-pyridin-3-yl-1-[2-[4-(trifluoromethoxy)phenoxy]ethyl]indole-2-carboxylic acid.

Molecular Properties

Compound Name5-pyridin-3-yl-1-[2-[4-(trifluoromethoxy)phenoxy]ethyl]indole-2-carboxylic acid
PubChem CID71212145
Molecular FormulaC23H17F3N2O4
Molecular Weight442.39 g/mol
Exact Mass442.11
IUPAC Name5-pyridin-3-yl-1-[2-[4-(trifluoromethoxy)phenoxy]ethyl]indole-2-carboxylic acid
SMILESO=C(O)c1cc2cc(-c3cccnc3)ccc2n1CCOc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C23H17F3N2O4/c24-23(25,26)32-19-6-4-18(5-7-19)31-11-10-28-20-8-3-15(16-2-1-9-27-14-16)12-17(20)13-21(28)22(29)30/h1-9,12-14H,10-11H2,(H,29,30)
InChIKeyABDNGOJRJMGYNZ-UHFFFAOYSA-N
XLogP5.38
TPSA73.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.39
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-pyridin-3-yl-1-[2-[4-(trifluoromethoxy)phenoxy]ethyl]indole-2-carboxylic acid?
The IUPAC name of 5-pyridin-3-yl-1-[2-[4-(trifluoromethoxy)phenoxy]ethyl]indole-2-carboxylic acid (CID 71212145) is 5-pyridin-3-yl-1-[2-[4-(trifluoromethoxy)phenoxy]ethyl]indole-2-carboxylic acid.
What is the SMILES notation for 5-pyridin-3-yl-1-[2-[4-(trifluoromethoxy)phenoxy]ethyl]indole-2-carboxylic acid?
The canonical SMILES for 5-pyridin-3-yl-1-[2-[4-(trifluoromethoxy)phenoxy]ethyl]indole-2-carboxylic acid is O=C(O)c1cc2cc(-c3cccnc3)ccc2n1CCOc1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 5-pyridin-3-yl-1-[2-[4-(trifluoromethoxy)phenoxy]ethyl]indole-2-carboxylic acid?
The InChIKey is ABDNGOJRJMGYNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17F3N2O4/c24-23(25,26)32-19-6-4-18(5-7-19)31-11-10-28-20-8-3-15(16-2-1-9-27-14-16)12-17(20)13-21(28)22(29)30/h1-9,12-14H,10-11H2,(H,29,30).
What are the key properties of 5-pyridin-3-yl-1-[2-[4-(trifluoromethoxy)phenoxy]ethyl]indole-2-carboxylic acid?
5-pyridin-3-yl-1-[2-[4-(trifluoromethoxy)phenoxy]ethyl]indole-2-carboxylic acid has a molecular weight of 442.39 g/mol, XLogP of 5.38, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-pyridin-3-yl-1-[2-[4-(trifluoromethoxy)phenoxy]ethyl]indole-2-carboxylic acid is sourced from PubChem (CID 71212145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).