3-[3-[[3-[2-fluoro-5-[(6-fluoro-4-methyl-1H-indol-5-yl)oxy]phenyl]-1H-1,2,4-triazol-5-yl]methyl]phenyl]propanoic acid

C₂₇H₂₂F₂N₄O₃ — CID 167504997

About 3-[3-[[3-[2-fluoro-5-[(6-fluoro-4-methyl-1H-indol-5-yl)oxy]phenyl]-1H-1,2,4-triazol-5-yl]methyl]phenyl]propanoic acid

3-[3-[[3-[2-fluoro-5-[(6-fluoro-4-methyl-1H-indol-5-yl)oxy]phenyl]-1H-1,2,4-triazol-5-yl]methyl]phenyl]propanoic acid (PubChem CID 167504997) has the molecular formula C₂₇H₂₂F₂N₄O₃ and a molecular weight of 488.49 g/mol. Its IUPAC name is 3-[3-[[3-[2-fluoro-5-[(6-fluoro-4-methyl-1H-indol-5-yl)oxy]phenyl]-1H-1,2,4-triazol-5-yl]methyl]phenyl]propanoic acid.

Molecular Properties

• Compound Name: 3-[3-[[3-[2-fluoro-5-[(6-fluoro-4-methyl-1H-indol-5-yl)oxy]phenyl]-1H-1,2,4-triazol-5-yl]methyl]phenyl]propanoic acid
• PubChem CID: 167504997
• Molecular Formula: C₂₇H₂₂F₂N₄O₃
• Molecular Weight: 488.49 g/mol
• Exact Mass: 488.17
• IUPAC Name: 3-[3-[[3-[2-fluoro-5-[(6-fluoro-4-methyl-1H-indol-5-yl)oxy]phenyl]-1H-1,2,4-triazol-5-yl]methyl]phenyl]propanoic acid
• SMILES: Cc1c(Oc2ccc(F)c(-c3n[nH]c(Cc4cccc(CCC(=O)O)c4)n3)c2)c(F)cc2[nH]ccc12
• InChI: InChI=1S/C27H22F2N4O3/c1-15-19-9-10-30-23(19)14-22(29)26(15)36-18-6-7-21(28)20(13-18)27-31-24(32-33-27)12-17-4-2-3-16(11-17)5-8-25(34)35/h2-4,6-7,9-11,13-14,30H,5,8,12H2,1H3,(H,34,35)(H,31,32,33)
• InChIKey: FOZOZISZHPHQJA-UHFFFAOYSA-N
• XLogP: 5.94
• TPSA: 103.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.49
LogP ≤ 5	5.94
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-[3-[[3-[2-fluoro-5-[(6-fluoro-4-methyl-1H-indol-5-yl)oxy]phenyl]-1H-1,2,4-triazol-5-yl]methyl]phenyl]propanoic acid?

The IUPAC name of 3-[3-[[3-[2-fluoro-5-[(6-fluoro-4-methyl-1H-indol-5-yl)oxy]phenyl]-1H-1,2,4-triazol-5-yl]methyl]phenyl]propanoic acid (CID 167504997) is 3-[3-[[3-[2-fluoro-5-[(6-fluoro-4-methyl-1H-indol-5-yl)oxy]phenyl]-1H-1,2,4-triazol-5-yl]methyl]phenyl]propanoic acid.

What is the SMILES notation for 3-[3-[[3-[2-fluoro-5-[(6-fluoro-4-methyl-1H-indol-5-yl)oxy]phenyl]-1H-1,2,4-triazol-5-yl]methyl]phenyl]propanoic acid?

The canonical SMILES for 3-[3-[[3-[2-fluoro-5-[(6-fluoro-4-methyl-1H-indol-5-yl)oxy]phenyl]-1H-1,2,4-triazol-5-yl]methyl]phenyl]propanoic acid is Cc1c(Oc2ccc(F)c(-c3n[nH]c(Cc4cccc(CCC(=O)O)c4)n3)c2)c(F)cc2[nH]ccc12.

What is the InChIKey of 3-[3-[[3-[2-fluoro-5-[(6-fluoro-4-methyl-1H-indol-5-yl)oxy]phenyl]-1H-1,2,4-triazol-5-yl]methyl]phenyl]propanoic acid?

The InChIKey is FOZOZISZHPHQJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22F2N4O3/c1-15-19-9-10-30-23(19)14-22(29)26(15)36-18-6-7-21(28)20(13-18)27-31-24(32-33-27)12-17-4-2-3-16(11-17)5-8-25(34)35/h2-4,6-7,9-11,13-14,30H,5,8,12H2,1H3,(H,34,35)(H,31,32,33).

What are the key properties of 3-[3-[[3-[2-fluoro-5-[(6-fluoro-4-methyl-1H-indol-5-yl)oxy]phenyl]-1H-1,2,4-triazol-5-yl]methyl]phenyl]propanoic acid?

3-[3-[[3-[2-fluoro-5-[(6-fluoro-4-methyl-1H-indol-5-yl)oxy]phenyl]-1H-1,2,4-triazol-5-yl]methyl]phenyl]propanoic acid has a molecular weight of 488.49 g/mol, XLogP of 5.94, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[[3-[2-fluoro-5-[(6-fluoro-4-methyl-1H-indol-5-yl)oxy]phenyl]-1H-1,2,4-triazol-5-yl]methyl]phenyl]propanoic acid is sourced from PubChem (CID 167504997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 167504997 — identifiers, structure, computed properties (public domain)

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