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

C28H25F2N3O3 — CID 167504839

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

3-[2-fluoro-3-[[2-[2-fluoro-5-[(4-methyl-2,3-dihydro-1H-indol-5-yl)oxy]phenyl]-1H-imidazol-5-yl]methyl]phenyl]propanoic acid (PubChem CID 167504839) has the molecular formula C28H25F2N3O3 and a molecular weight of 489.52 g/mol. Its IUPAC name is 3-[2-fluoro-3-[[2-[2-fluoro-5-[(4-methyl-2,3-dihydro-1H-indol-5-yl)oxy]phenyl]-1H-imidazol-5-yl]methyl]phenyl]propanoic acid.

Molecular Properties

• Compound Name: 3-[2-fluoro-3-[[2-[2-fluoro-5-[(4-methyl-2,3-dihydro-1H-indol-5-yl)oxy]phenyl]-1H-imidazol-5-yl]methyl]phenyl]propanoic acid
• PubChem CID: 167504839
• Molecular Formula: C28H25F2N3O3
• Molecular Weight: 489.52 g/mol
• Exact Mass: 489.19
• IUPAC Name: 3-[2-fluoro-3-[[2-[2-fluoro-5-[(4-methyl-2,3-dihydro-1H-indol-5-yl)oxy]phenyl]-1H-imidazol-5-yl]methyl]phenyl]propanoic acid
• SMILES: Cc1c(Oc2ccc(F)c(-c3ncc(Cc4cccc(CCC(=O)O)c4F)[nH]3)c2)ccc2c1CCN2
• InChI: InChI=1S/C28H25F2N3O3/c1-16-21-11-12-31-24(21)8-9-25(16)36-20-6-7-23(29)22(14-20)28-32-15-19(33-28)13-18-4-2-3-17(27(18)30)5-10-26(34)35/h2-4,6-9,14-15,31H,5,10-13H2,1H3,(H,32,33)(H,34,35)
• InChIKey: GSNDYQIGIKPWEZ-UHFFFAOYSA-N
• XLogP: 6.03
• TPSA: 87.24 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	489.52
LogP ≤ 5	6.03
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 3-[2-fluoro-3-[[2-[2-fluoro-5-[(4-methyl-2,3-dihydro-1H-indol-5-yl)oxy]phenyl]-1H-imidazol-5-yl]methyl]phenyl]propanoic acid (CID 167504839) is 3-[2-fluoro-3-[[2-[2-fluoro-5-[(4-methyl-2,3-dihydro-1H-indol-5-yl)oxy]phenyl]-1H-imidazol-5-yl]methyl]phenyl]propanoic acid.

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

The canonical SMILES for 3-[2-fluoro-3-[[2-[2-fluoro-5-[(4-methyl-2,3-dihydro-1H-indol-5-yl)oxy]phenyl]-1H-imidazol-5-yl]methyl]phenyl]propanoic acid is Cc1c(Oc2ccc(F)c(-c3ncc(Cc4cccc(CCC(=O)O)c4F)[nH]3)c2)ccc2c1CCN2.

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

The InChIKey is GSNDYQIGIKPWEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25F2N3O3/c1-16-21-11-12-31-24(21)8-9-25(16)36-20-6-7-23(29)22(14-20)28-32-15-19(33-28)13-18-4-2-3-17(27(18)30)5-10-26(34)35/h2-4,6-9,14-15,31H,5,10-13H2,1H3,(H,32,33)(H,34,35).

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

3-[2-fluoro-3-[[2-[2-fluoro-5-[(4-methyl-2,3-dihydro-1H-indol-5-yl)oxy]phenyl]-1H-imidazol-5-yl]methyl]phenyl]propanoic acid has a molecular weight of 489.52 g/mol, XLogP of 6.03, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-fluoro-3-[[2-[2-fluoro-5-[(4-methyl-2,3-dihydro-1H-indol-5-yl)oxy]phenyl]-1H-imidazol-5-yl]methyl]phenyl]propanoic acid is sourced from PubChem (CID 167504839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).