3-[6-fluoro-5-[4-fluoro-3-[5-(2-phenylpropan-2-yl)-1H-imidazol-2-yl]phenoxy]-1H-indol-4-yl]propanoic acid

C29H25F2N3O3 — CID 167504399

About 3-[6-fluoro-5-[4-fluoro-3-[5-(2-phenylpropan-2-yl)-1H-imidazol-2-yl]phenoxy]-1H-indol-4-yl]propanoic acid

3-[6-fluoro-5-[4-fluoro-3-[5-(2-phenylpropan-2-yl)-1H-imidazol-2-yl]phenoxy]-1H-indol-4-yl]propanoic acid (PubChem CID 167504399) has the molecular formula C29H25F2N3O3 and a molecular weight of 501.53 g/mol. Its IUPAC name is 3-[6-fluoro-5-[4-fluoro-3-[5-(2-phenylpropan-2-yl)-1H-imidazol-2-yl]phenoxy]-1H-indol-4-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[6-fluoro-5-[4-fluoro-3-[5-(2-phenylpropan-2-yl)-1H-imidazol-2-yl]phenoxy]-1H-indol-4-yl]propanoic acid
• PubChem CID: 167504399
• Molecular Formula: C29H25F2N3O3
• Molecular Weight: 501.53 g/mol
• Exact Mass: 501.19
• IUPAC Name: 3-[6-fluoro-5-[4-fluoro-3-[5-(2-phenylpropan-2-yl)-1H-imidazol-2-yl]phenoxy]-1H-indol-4-yl]propanoic acid
• SMILES: CC(C)(c1ccccc1)c1cnc(-c2cc(Oc3c(F)cc4[nH]ccc4c3CCC(=O)O)ccc2F)[nH]1
• InChI: InChI=1S/C29H25F2N3O3/c1-29(2,17-6-4-3-5-7-17)25-16-33-28(34-25)21-14-18(8-10-22(21)30)37-27-20(9-11-26(35)36)19-12-13-32-24(19)15-23(27)31/h3-8,10,12-16,32H,9,11H2,1-2H3,(H,33,34)(H,35,36)
• InChIKey: KFJYHDMEMBHMHA-UHFFFAOYSA-N
• XLogP: 6.97
• 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	501.53
LogP ≤ 5	6.97
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 3-[6-fluoro-5-[4-fluoro-3-[5-(2-phenylpropan-2-yl)-1H-imidazol-2-yl]phenoxy]-1H-indol-4-yl]propanoic acid?

The IUPAC name of 3-[6-fluoro-5-[4-fluoro-3-[5-(2-phenylpropan-2-yl)-1H-imidazol-2-yl]phenoxy]-1H-indol-4-yl]propanoic acid (CID 167504399) is 3-[6-fluoro-5-[4-fluoro-3-[5-(2-phenylpropan-2-yl)-1H-imidazol-2-yl]phenoxy]-1H-indol-4-yl]propanoic acid.

What is the SMILES notation for 3-[6-fluoro-5-[4-fluoro-3-[5-(2-phenylpropan-2-yl)-1H-imidazol-2-yl]phenoxy]-1H-indol-4-yl]propanoic acid?

The canonical SMILES for 3-[6-fluoro-5-[4-fluoro-3-[5-(2-phenylpropan-2-yl)-1H-imidazol-2-yl]phenoxy]-1H-indol-4-yl]propanoic acid is CC(C)(c1ccccc1)c1cnc(-c2cc(Oc3c(F)cc4[nH]ccc4c3CCC(=O)O)ccc2F)[nH]1.

What is the InChIKey of 3-[6-fluoro-5-[4-fluoro-3-[5-(2-phenylpropan-2-yl)-1H-imidazol-2-yl]phenoxy]-1H-indol-4-yl]propanoic acid?

The InChIKey is KFJYHDMEMBHMHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25F2N3O3/c1-29(2,17-6-4-3-5-7-17)25-16-33-28(34-25)21-14-18(8-10-22(21)30)37-27-20(9-11-26(35)36)19-12-13-32-24(19)15-23(27)31/h3-8,10,12-16,32H,9,11H2,1-2H3,(H,33,34)(H,35,36).

What are the key properties of 3-[6-fluoro-5-[4-fluoro-3-[5-(2-phenylpropan-2-yl)-1H-imidazol-2-yl]phenoxy]-1H-indol-4-yl]propanoic acid?

3-[6-fluoro-5-[4-fluoro-3-[5-(2-phenylpropan-2-yl)-1H-imidazol-2-yl]phenoxy]-1H-indol-4-yl]propanoic acid has a molecular weight of 501.53 g/mol, XLogP of 6.97, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-fluoro-5-[4-fluoro-3-[5-(2-phenylpropan-2-yl)-1H-imidazol-2-yl]phenoxy]-1H-indol-4-yl]propanoic acid is sourced from PubChem (CID 167504399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).