3-[2-fluoro-3-[[2-[2-fluoro-5-[(4,6,7-trifluoro-1H-indol-5-yl)oxy]phenyl]-1H-imidazol-5-yl]methyl]phenyl]propanoic acid

C27H18F5N3O3 — CID 167504970

About 3-[2-fluoro-3-[[2-[2-fluoro-5-[(4,6,7-trifluoro-1H-indol-5-yl)oxy]phenyl]-1H-imidazol-5-yl]methyl]phenyl]propanoic acid

3-[2-fluoro-3-[[2-[2-fluoro-5-[(4,6,7-trifluoro-1H-indol-5-yl)oxy]phenyl]-1H-imidazol-5-yl]methyl]phenyl]propanoic acid (PubChem CID 167504970) has the molecular formula C27H18F5N3O3 and a molecular weight of 527.45 g/mol. Its IUPAC name is 3-[2-fluoro-3-[[2-[2-fluoro-5-[(4,6,7-trifluoro-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-[(4,6,7-trifluoro-1H-indol-5-yl)oxy]phenyl]-1H-imidazol-5-yl]methyl]phenyl]propanoic acid
• PubChem CID: 167504970
• Molecular Formula: C27H18F5N3O3
• Molecular Weight: 527.45 g/mol
• Exact Mass: 527.13
• IUPAC Name: 3-[2-fluoro-3-[[2-[2-fluoro-5-[(4,6,7-trifluoro-1H-indol-5-yl)oxy]phenyl]-1H-imidazol-5-yl]methyl]phenyl]propanoic acid
• SMILES: O=C(O)CCc1cccc(Cc2cnc(-c3cc(Oc4c(F)c(F)c5[nH]ccc5c4F)ccc3F)[nH]2)c1F
• InChI: InChI=1S/C27H18F5N3O3/c28-19-6-5-16(38-26-22(30)17-8-9-33-25(17)23(31)24(26)32)11-18(19)27-34-12-15(35-27)10-14-3-1-2-13(21(14)29)4-7-20(36)37/h1-3,5-6,8-9,11-12,33H,4,7,10H2,(H,34,35)(H,36,37)
• InChIKey: FXEKZJQIYGLUBZ-UHFFFAOYSA-N
• XLogP: 6.65
• TPSA: 91.00 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.45
LogP ≤ 5	6.65
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[2-fluoro-3-[[2-[2-fluoro-5-[(4,6,7-trifluoro-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-[(4,6,7-trifluoro-1H-indol-5-yl)oxy]phenyl]-1H-imidazol-5-yl]methyl]phenyl]propanoic acid (CID 167504970) is 3-[2-fluoro-3-[[2-[2-fluoro-5-[(4,6,7-trifluoro-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-[(4,6,7-trifluoro-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-[(4,6,7-trifluoro-1H-indol-5-yl)oxy]phenyl]-1H-imidazol-5-yl]methyl]phenyl]propanoic acid is O=C(O)CCc1cccc(Cc2cnc(-c3cc(Oc4c(F)c(F)c5[nH]ccc5c4F)ccc3F)[nH]2)c1F.

What is the InChIKey of 3-[2-fluoro-3-[[2-[2-fluoro-5-[(4,6,7-trifluoro-1H-indol-5-yl)oxy]phenyl]-1H-imidazol-5-yl]methyl]phenyl]propanoic acid?

The InChIKey is FXEKZJQIYGLUBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H18F5N3O3/c28-19-6-5-16(38-26-22(30)17-8-9-33-25(17)23(31)24(26)32)11-18(19)27-34-12-15(35-27)10-14-3-1-2-13(21(14)29)4-7-20(36)37/h1-3,5-6,8-9,11-12,33H,4,7,10H2,(H,34,35)(H,36,37).

What are the key properties of 3-[2-fluoro-3-[[2-[2-fluoro-5-[(4,6,7-trifluoro-1H-indol-5-yl)oxy]phenyl]-1H-imidazol-5-yl]methyl]phenyl]propanoic acid?

3-[2-fluoro-3-[[2-[2-fluoro-5-[(4,6,7-trifluoro-1H-indol-5-yl)oxy]phenyl]-1H-imidazol-5-yl]methyl]phenyl]propanoic acid has a molecular weight of 527.45 g/mol, XLogP of 6.65, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-fluoro-3-[[2-[2-fluoro-5-[(4,6,7-trifluoro-1H-indol-5-yl)oxy]phenyl]-1H-imidazol-5-yl]methyl]phenyl]propanoic acid is sourced from PubChem (CID 167504970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).