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

C29H24F3N3O3 — CID 167505154

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

3-[3-[2-[2-[5-[(4,6-difluoro-1H-indol-5-yl)oxy]-2-fluorophenyl]-1H-imidazol-5-yl]propan-2-yl]phenyl]propanoic acid (PubChem CID 167505154) has the molecular formula C29H24F3N3O3 and a molecular weight of 519.52 g/mol. Its IUPAC name is 3-[3-[2-[2-[5-[(4,6-difluoro-1H-indol-5-yl)oxy]-2-fluorophenyl]-1H-imidazol-5-yl]propan-2-yl]phenyl]propanoic acid.

Molecular Properties

• Compound Name: 3-[3-[2-[2-[5-[(4,6-difluoro-1H-indol-5-yl)oxy]-2-fluorophenyl]-1H-imidazol-5-yl]propan-2-yl]phenyl]propanoic acid
• PubChem CID: 167505154
• Molecular Formula: C29H24F3N3O3
• Molecular Weight: 519.52 g/mol
• Exact Mass: 519.18
• IUPAC Name: 3-[3-[2-[2-[5-[(4,6-difluoro-1H-indol-5-yl)oxy]-2-fluorophenyl]-1H-imidazol-5-yl]propan-2-yl]phenyl]propanoic acid
• SMILES: CC(C)(c1cccc(CCC(=O)O)c1)c1cnc(-c2cc(Oc3c(F)cc4[nH]ccc4c3F)ccc2F)[nH]1
• InChI: InChI=1S/C29H24F3N3O3/c1-29(2,17-5-3-4-16(12-17)6-9-25(36)37)24-15-34-28(35-24)20-13-18(7-8-21(20)30)38-27-22(31)14-23-19(26(27)32)10-11-33-23/h3-5,7-8,10-15,33H,6,9H2,1-2H3,(H,34,35)(H,36,37)
• InChIKey: IYDPDOSIBFAMRH-UHFFFAOYSA-N
• XLogP: 7.11
• 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	519.52
LogP ≤ 5	7.11
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of 3-[3-[2-[2-[5-[(4,6-difluoro-1H-indol-5-yl)oxy]-2-fluorophenyl]-1H-imidazol-5-yl]propan-2-yl]phenyl]propanoic acid (CID 167505154) is 3-[3-[2-[2-[5-[(4,6-difluoro-1H-indol-5-yl)oxy]-2-fluorophenyl]-1H-imidazol-5-yl]propan-2-yl]phenyl]propanoic acid.

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

The canonical SMILES for 3-[3-[2-[2-[5-[(4,6-difluoro-1H-indol-5-yl)oxy]-2-fluorophenyl]-1H-imidazol-5-yl]propan-2-yl]phenyl]propanoic acid is CC(C)(c1cccc(CCC(=O)O)c1)c1cnc(-c2cc(Oc3c(F)cc4[nH]ccc4c3F)ccc2F)[nH]1.

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

The InChIKey is IYDPDOSIBFAMRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24F3N3O3/c1-29(2,17-5-3-4-16(12-17)6-9-25(36)37)24-15-34-28(35-24)20-13-18(7-8-21(20)30)38-27-22(31)14-23-19(26(27)32)10-11-33-23/h3-5,7-8,10-15,33H,6,9H2,1-2H3,(H,34,35)(H,36,37).

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

3-[3-[2-[2-[5-[(4,6-difluoro-1H-indol-5-yl)oxy]-2-fluorophenyl]-1H-imidazol-5-yl]propan-2-yl]phenyl]propanoic acid has a molecular weight of 519.52 g/mol, XLogP of 7.11, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[2-[2-[5-[(4,6-difluoro-1H-indol-5-yl)oxy]-2-fluorophenyl]-1H-imidazol-5-yl]propan-2-yl]phenyl]propanoic acid is sourced from PubChem (CID 167505154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).