2-[5-[2-[2-methyl-6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]ethoxy]indol-1-yl]acetic acid

C25H21F3N2O3 — CID 22250824

About 2-[5-[2-[2-methyl-6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]ethoxy]indol-1-yl]acetic acid

2-[5-[2-[2-methyl-6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]ethoxy]indol-1-yl]acetic acid (PubChem CID 22250824) has the molecular formula C25H21F3N2O3 and a molecular weight of 454.45 g/mol. Its IUPAC name is 2-[5-[2-[2-methyl-6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]ethoxy]indol-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[5-[2-[2-methyl-6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]ethoxy]indol-1-yl]acetic acid
• PubChem CID: 22250824
• Molecular Formula: C25H21F3N2O3
• Molecular Weight: 454.45 g/mol
• Exact Mass: 454.15
• IUPAC Name: 2-[5-[2-[2-methyl-6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]ethoxy]indol-1-yl]acetic acid
• SMILES: Cc1nc(-c2ccc(C(F)(F)F)cc2)ccc1CCOc1ccc2c(ccn2CC(=O)O)c1
• InChI: InChI=1S/C25H21F3N2O3/c1-16-17(4-8-22(29-16)18-2-5-20(6-3-18)25(26,27)28)11-13-33-21-7-9-23-19(14-21)10-12-30(23)15-24(31)32/h2-10,12,14H,11,13,15H2,1H3,(H,31,32)
• InChIKey: LUTHWQYNXGALPN-UHFFFAOYSA-N
• XLogP: 5.74
• TPSA: 64.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	454.45
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[5-[2-[2-methyl-6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]ethoxy]indol-1-yl]acetic acid?

The IUPAC name of 2-[5-[2-[2-methyl-6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]ethoxy]indol-1-yl]acetic acid (CID 22250824) is 2-[5-[2-[2-methyl-6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]ethoxy]indol-1-yl]acetic acid.

What is the SMILES notation for 2-[5-[2-[2-methyl-6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]ethoxy]indol-1-yl]acetic acid?

The canonical SMILES for 2-[5-[2-[2-methyl-6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]ethoxy]indol-1-yl]acetic acid is Cc1nc(-c2ccc(C(F)(F)F)cc2)ccc1CCOc1ccc2c(ccn2CC(=O)O)c1.

What is the InChIKey of 2-[5-[2-[2-methyl-6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]ethoxy]indol-1-yl]acetic acid?

The InChIKey is LUTHWQYNXGALPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F3N2O3/c1-16-17(4-8-22(29-16)18-2-5-20(6-3-18)25(26,27)28)11-13-33-21-7-9-23-19(14-21)10-12-30(23)15-24(31)32/h2-10,12,14H,11,13,15H2,1H3,(H,31,32).

What are the key properties of 2-[5-[2-[2-methyl-6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]ethoxy]indol-1-yl]acetic acid?

2-[5-[2-[2-methyl-6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]ethoxy]indol-1-yl]acetic acid has a molecular weight of 454.45 g/mol, XLogP of 5.74, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[2-[2-methyl-6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]ethoxy]indol-1-yl]acetic acid is sourced from PubChem (CID 22250824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).