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

C30H25F4N3O4 — CID 167505873

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

3-[3-[[2-[5-[(4,6-difluoro-1H-indol-5-yl)oxy]-2-fluorophenyl]-4-(2-hydroxypropan-2-yl)-1H-imidazol-5-yl]methyl]-2-fluorophenyl]propanoic acid (PubChem CID 167505873) has the molecular formula C30H25F4N3O4 and a molecular weight of 567.54 g/mol. Its IUPAC name is 3-[3-[[2-[5-[(4,6-difluoro-1H-indol-5-yl)oxy]-2-fluorophenyl]-4-(2-hydroxypropan-2-yl)-1H-imidazol-5-yl]methyl]-2-fluorophenyl]propanoic acid.

Molecular Properties

• Compound Name: 3-[3-[[2-[5-[(4,6-difluoro-1H-indol-5-yl)oxy]-2-fluorophenyl]-4-(2-hydroxypropan-2-yl)-1H-imidazol-5-yl]methyl]-2-fluorophenyl]propanoic acid
• PubChem CID: 167505873
• Molecular Formula: C30H25F4N3O4
• Molecular Weight: 567.54 g/mol
• Exact Mass: 567.18
• IUPAC Name: 3-[3-[[2-[5-[(4,6-difluoro-1H-indol-5-yl)oxy]-2-fluorophenyl]-4-(2-hydroxypropan-2-yl)-1H-imidazol-5-yl]methyl]-2-fluorophenyl]propanoic acid
• SMILES: CC(C)(O)c1nc(-c2cc(Oc3c(F)cc4[nH]ccc4c3F)ccc2F)[nH]c1Cc1cccc(CCC(=O)O)c1F
• InChI: InChI=1S/C30H25F4N3O4/c1-30(2,40)28-23(12-16-5-3-4-15(25(16)33)6-9-24(38)39)36-29(37-28)19-13-17(7-8-20(19)31)41-27-21(32)14-22-18(26(27)34)10-11-35-22/h3-5,7-8,10-11,13-14,35,40H,6,9,12H2,1-2H3,(H,36,37)(H,38,39)
• InChIKey: DWAGLVWWHOKMEZ-UHFFFAOYSA-N
• XLogP: 6.74
• TPSA: 111.23 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.54
LogP ≤ 5	6.74
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 3-[3-[[2-[5-[(4,6-difluoro-1H-indol-5-yl)oxy]-2-fluorophenyl]-4-(2-hydroxypropan-2-yl)-1H-imidazol-5-yl]methyl]-2-fluorophenyl]propanoic acid (CID 167505873) is 3-[3-[[2-[5-[(4,6-difluoro-1H-indol-5-yl)oxy]-2-fluorophenyl]-4-(2-hydroxypropan-2-yl)-1H-imidazol-5-yl]methyl]-2-fluorophenyl]propanoic acid.

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

The canonical SMILES for 3-[3-[[2-[5-[(4,6-difluoro-1H-indol-5-yl)oxy]-2-fluorophenyl]-4-(2-hydroxypropan-2-yl)-1H-imidazol-5-yl]methyl]-2-fluorophenyl]propanoic acid is CC(C)(O)c1nc(-c2cc(Oc3c(F)cc4[nH]ccc4c3F)ccc2F)[nH]c1Cc1cccc(CCC(=O)O)c1F.

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

The InChIKey is DWAGLVWWHOKMEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25F4N3O4/c1-30(2,40)28-23(12-16-5-3-4-15(25(16)33)6-9-24(38)39)36-29(37-28)19-13-17(7-8-20(19)31)41-27-21(32)14-22-18(26(27)34)10-11-35-22/h3-5,7-8,10-11,13-14,35,40H,6,9,12H2,1-2H3,(H,36,37)(H,38,39).

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

3-[3-[[2-[5-[(4,6-difluoro-1H-indol-5-yl)oxy]-2-fluorophenyl]-4-(2-hydroxypropan-2-yl)-1H-imidazol-5-yl]methyl]-2-fluorophenyl]propanoic acid has a molecular weight of 567.54 g/mol, XLogP of 6.74, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[[2-[5-[(4,6-difluoro-1H-indol-5-yl)oxy]-2-fluorophenyl]-4-(2-hydroxypropan-2-yl)-1H-imidazol-5-yl]methyl]-2-fluorophenyl]propanoic acid is sourced from PubChem (CID 167505873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).