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

C28H24F2N4O3 — CID 167505532

IUPAC3-[3-[[5-[2-fluoro-5-[(6-fluoro-4-methyl-1H-indol-5-yl)oxy]phenyl]-2-methyl-1,2,4-triazol-3-yl]methyl]phenyl]propanoic acid
SMILESCc1c(Oc2ccc(F)c(-c3nc(Cc4cccc(CCC(=O)O)c4)n(C)n3)c2)c(F)cc2[nH]ccc12
InChIInChI=1S/C28H24F2N4O3/c1-16-20-10-11-31-24(20)15-23(30)27(16)37-19-7-8-22(29)21(14-19)28-32-25(34(2)33-28)13-18-5-3-4-17(12-18)6-9-26(35)36/h3-5,7-8,10-12,14-15,31H,6,9,13H2,1-2H3,(H,35,36)
InChIKeyPZKWIHJYZDMMKY-UHFFFAOYSA-N
MW502.52 g/mol
LogP5.95
Rot. Bonds8

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

3-[3-[[5-[2-fluoro-5-[(6-fluoro-4-methyl-1H-indol-5-yl)oxy]phenyl]-2-methyl-1,2,4-triazol-3-yl]methyl]phenyl]propanoic acid (PubChem CID 167505532) has the molecular formula C28H24F2N4O3 and a molecular weight of 502.52 g/mol. Its IUPAC name is 3-[3-[[5-[2-fluoro-5-[(6-fluoro-4-methyl-1H-indol-5-yl)oxy]phenyl]-2-methyl-1,2,4-triazol-3-yl]methyl]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[3-[[5-[2-fluoro-5-[(6-fluoro-4-methyl-1H-indol-5-yl)oxy]phenyl]-2-methyl-1,2,4-triazol-3-yl]methyl]phenyl]propanoic acid
PubChem CID167505532
Molecular FormulaC28H24F2N4O3
Molecular Weight502.52 g/mol
Exact Mass502.18
IUPAC Name3-[3-[[5-[2-fluoro-5-[(6-fluoro-4-methyl-1H-indol-5-yl)oxy]phenyl]-2-methyl-1,2,4-triazol-3-yl]methyl]phenyl]propanoic acid
SMILESCc1c(Oc2ccc(F)c(-c3nc(Cc4cccc(CCC(=O)O)c4)n(C)n3)c2)c(F)cc2[nH]ccc12
InChIInChI=1S/C28H24F2N4O3/c1-16-20-10-11-31-24(20)15-23(30)27(16)37-19-7-8-22(29)21(14-19)28-32-25(34(2)33-28)13-18-5-3-4-17(12-18)6-9-26(35)36/h3-5,7-8,10-12,14-15,31H,6,9,13H2,1-2H3,(H,35,36)
InChIKeyPZKWIHJYZDMMKY-UHFFFAOYSA-N
XLogP5.95
TPSA93.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.52
LogP ≤ 55.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[[5-[2-fluoro-5-[(6-fluoro-4-methyl-1H-indol-5-yl)oxy]phenyl]-2-methyl-1,2,4-triazol-3-yl]methyl]phenyl]propanoic acid?
The IUPAC name of 3-[3-[[5-[2-fluoro-5-[(6-fluoro-4-methyl-1H-indol-5-yl)oxy]phenyl]-2-methyl-1,2,4-triazol-3-yl]methyl]phenyl]propanoic acid (CID 167505532) is 3-[3-[[5-[2-fluoro-5-[(6-fluoro-4-methyl-1H-indol-5-yl)oxy]phenyl]-2-methyl-1,2,4-triazol-3-yl]methyl]phenyl]propanoic acid.
What is the SMILES notation for 3-[3-[[5-[2-fluoro-5-[(6-fluoro-4-methyl-1H-indol-5-yl)oxy]phenyl]-2-methyl-1,2,4-triazol-3-yl]methyl]phenyl]propanoic acid?
The canonical SMILES for 3-[3-[[5-[2-fluoro-5-[(6-fluoro-4-methyl-1H-indol-5-yl)oxy]phenyl]-2-methyl-1,2,4-triazol-3-yl]methyl]phenyl]propanoic acid is Cc1c(Oc2ccc(F)c(-c3nc(Cc4cccc(CCC(=O)O)c4)n(C)n3)c2)c(F)cc2[nH]ccc12.
What is the InChIKey of 3-[3-[[5-[2-fluoro-5-[(6-fluoro-4-methyl-1H-indol-5-yl)oxy]phenyl]-2-methyl-1,2,4-triazol-3-yl]methyl]phenyl]propanoic acid?
The InChIKey is PZKWIHJYZDMMKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24F2N4O3/c1-16-20-10-11-31-24(20)15-23(30)27(16)37-19-7-8-22(29)21(14-19)28-32-25(34(2)33-28)13-18-5-3-4-17(12-18)6-9-26(35)36/h3-5,7-8,10-12,14-15,31H,6,9,13H2,1-2H3,(H,35,36).
What are the key properties of 3-[3-[[5-[2-fluoro-5-[(6-fluoro-4-methyl-1H-indol-5-yl)oxy]phenyl]-2-methyl-1,2,4-triazol-3-yl]methyl]phenyl]propanoic acid?
3-[3-[[5-[2-fluoro-5-[(6-fluoro-4-methyl-1H-indol-5-yl)oxy]phenyl]-2-methyl-1,2,4-triazol-3-yl]methyl]phenyl]propanoic acid has a molecular weight of 502.52 g/mol, XLogP of 5.95, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[5-[2-fluoro-5-[(6-fluoro-4-methyl-1H-indol-5-yl)oxy]phenyl]-2-methyl-1,2,4-triazol-3-yl]methyl]phenyl]propanoic acid is sourced from PubChem (CID 167505532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).