3-[2-chloro-3-[[2-[5-[(4,6-difluoro-1H-indol-5-yl)oxy]-2-fluorophenyl]-1H-imidazol-5-yl]methyl]phenyl]propanoic acid

C27H19ClF3N3O3 — CID 167505450

About 3-[2-chloro-3-[[2-[5-[(4,6-difluoro-1H-indol-5-yl)oxy]-2-fluorophenyl]-1H-imidazol-5-yl]methyl]phenyl]propanoic acid

3-[2-chloro-3-[[2-[5-[(4,6-difluoro-1H-indol-5-yl)oxy]-2-fluorophenyl]-1H-imidazol-5-yl]methyl]phenyl]propanoic acid (PubChem CID 167505450) has the molecular formula C27H19ClF3N3O3 and a molecular weight of 525.91 g/mol. Its IUPAC name is 3-[2-chloro-3-[[2-[5-[(4,6-difluoro-1H-indol-5-yl)oxy]-2-fluorophenyl]-1H-imidazol-5-yl]methyl]phenyl]propanoic acid.

Molecular Properties

• Compound Name: 3-[2-chloro-3-[[2-[5-[(4,6-difluoro-1H-indol-5-yl)oxy]-2-fluorophenyl]-1H-imidazol-5-yl]methyl]phenyl]propanoic acid
• PubChem CID: 167505450
• Molecular Formula: C27H19ClF3N3O3
• Molecular Weight: 525.91 g/mol
• Exact Mass: 525.11
• IUPAC Name: 3-[2-chloro-3-[[2-[5-[(4,6-difluoro-1H-indol-5-yl)oxy]-2-fluorophenyl]-1H-imidazol-5-yl]methyl]phenyl]propanoic acid
• SMILES: O=C(O)CCc1cccc(Cc2cnc(-c3cc(Oc4c(F)cc5[nH]ccc5c4F)ccc3F)[nH]2)c1Cl
• InChI: InChI=1S/C27H19ClF3N3O3/c28-24-14(4-7-23(35)36)2-1-3-15(24)10-16-13-33-27(34-16)19-11-17(5-6-20(19)29)37-26-21(30)12-22-18(25(26)31)8-9-32-22/h1-3,5-6,8-9,11-13,32H,4,7,10H2,(H,33,34)(H,35,36)
• InChIKey: SXNLIOXFSQQZDK-UHFFFAOYSA-N
• XLogP: 7.03
• TPSA: 91.00 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.91
LogP ≤ 5	7.03
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of 3-[2-chloro-3-[[2-[5-[(4,6-difluoro-1H-indol-5-yl)oxy]-2-fluorophenyl]-1H-imidazol-5-yl]methyl]phenyl]propanoic acid (CID 167505450) is 3-[2-chloro-3-[[2-[5-[(4,6-difluoro-1H-indol-5-yl)oxy]-2-fluorophenyl]-1H-imidazol-5-yl]methyl]phenyl]propanoic acid.

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

The canonical SMILES for 3-[2-chloro-3-[[2-[5-[(4,6-difluoro-1H-indol-5-yl)oxy]-2-fluorophenyl]-1H-imidazol-5-yl]methyl]phenyl]propanoic acid is O=C(O)CCc1cccc(Cc2cnc(-c3cc(Oc4c(F)cc5[nH]ccc5c4F)ccc3F)[nH]2)c1Cl.

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

The InChIKey is SXNLIOXFSQQZDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19ClF3N3O3/c28-24-14(4-7-23(35)36)2-1-3-15(24)10-16-13-33-27(34-16)19-11-17(5-6-20(19)29)37-26-21(30)12-22-18(25(26)31)8-9-32-22/h1-3,5-6,8-9,11-13,32H,4,7,10H2,(H,33,34)(H,35,36).

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

3-[2-chloro-3-[[2-[5-[(4,6-difluoro-1H-indol-5-yl)oxy]-2-fluorophenyl]-1H-imidazol-5-yl]methyl]phenyl]propanoic acid has a molecular weight of 525.91 g/mol, XLogP of 7.03, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-chloro-3-[[2-[5-[(4,6-difluoro-1H-indol-5-yl)oxy]-2-fluorophenyl]-1H-imidazol-5-yl]methyl]phenyl]propanoic acid is sourced from PubChem (CID 167505450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).