3-[3-[[2-[2-fluoro-5-[(6-fluoro-4-methyl-1H-indol-5-yl)oxy]phenyl]-1H-imidazol-5-yl]methyl]phenyl]propanal

C28H23F2N3O2 — CID 167504973

About 3-[3-[[2-[2-fluoro-5-[(6-fluoro-4-methyl-1H-indol-5-yl)oxy]phenyl]-1H-imidazol-5-yl]methyl]phenyl]propanal

3-[3-[[2-[2-fluoro-5-[(6-fluoro-4-methyl-1H-indol-5-yl)oxy]phenyl]-1H-imidazol-5-yl]methyl]phenyl]propanal (PubChem CID 167504973) has the molecular formula C28H23F2N3O2 and a molecular weight of 471.51 g/mol. Its IUPAC name is 3-[3-[[2-[2-fluoro-5-[(6-fluoro-4-methyl-1H-indol-5-yl)oxy]phenyl]-1H-imidazol-5-yl]methyl]phenyl]propanal.

Molecular Properties

• Compound Name: 3-[3-[[2-[2-fluoro-5-[(6-fluoro-4-methyl-1H-indol-5-yl)oxy]phenyl]-1H-imidazol-5-yl]methyl]phenyl]propanal
• PubChem CID: 167504973
• Molecular Formula: C28H23F2N3O2
• Molecular Weight: 471.51 g/mol
• Exact Mass: 471.18
• IUPAC Name: 3-[3-[[2-[2-fluoro-5-[(6-fluoro-4-methyl-1H-indol-5-yl)oxy]phenyl]-1H-imidazol-5-yl]methyl]phenyl]propanal
• SMILES: Cc1c(Oc2ccc(F)c(-c3ncc(Cc4cccc(CCC=O)c4)[nH]3)c2)c(F)cc2[nH]ccc12
• InChI: InChI=1S/C28H23F2N3O2/c1-17-22-9-10-31-26(22)15-25(30)27(17)35-21-7-8-24(29)23(14-21)28-32-16-20(33-28)13-19-5-2-4-18(12-19)6-3-11-34/h2,4-5,7-12,14-16,31H,3,6,13H2,1H3,(H,32,33)
• InChIKey: WFJPMGMOORTEQU-UHFFFAOYSA-N
• XLogP: 6.66
• TPSA: 70.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	471.51
LogP ≤ 5	6.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[3-[[2-[2-fluoro-5-[(6-fluoro-4-methyl-1H-indol-5-yl)oxy]phenyl]-1H-imidazol-5-yl]methyl]phenyl]propanal?

The IUPAC name of 3-[3-[[2-[2-fluoro-5-[(6-fluoro-4-methyl-1H-indol-5-yl)oxy]phenyl]-1H-imidazol-5-yl]methyl]phenyl]propanal (CID 167504973) is 3-[3-[[2-[2-fluoro-5-[(6-fluoro-4-methyl-1H-indol-5-yl)oxy]phenyl]-1H-imidazol-5-yl]methyl]phenyl]propanal.

What is the SMILES notation for 3-[3-[[2-[2-fluoro-5-[(6-fluoro-4-methyl-1H-indol-5-yl)oxy]phenyl]-1H-imidazol-5-yl]methyl]phenyl]propanal?

The canonical SMILES for 3-[3-[[2-[2-fluoro-5-[(6-fluoro-4-methyl-1H-indol-5-yl)oxy]phenyl]-1H-imidazol-5-yl]methyl]phenyl]propanal is Cc1c(Oc2ccc(F)c(-c3ncc(Cc4cccc(CCC=O)c4)[nH]3)c2)c(F)cc2[nH]ccc12.

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

The InChIKey is WFJPMGMOORTEQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23F2N3O2/c1-17-22-9-10-31-26(22)15-25(30)27(17)35-21-7-8-24(29)23(14-21)28-32-16-20(33-28)13-19-5-2-4-18(12-19)6-3-11-34/h2,4-5,7-12,14-16,31H,3,6,13H2,1H3,(H,32,33).

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

3-[3-[[2-[2-fluoro-5-[(6-fluoro-4-methyl-1H-indol-5-yl)oxy]phenyl]-1H-imidazol-5-yl]methyl]phenyl]propanal has a molecular weight of 471.51 g/mol, XLogP of 6.66, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[[2-[2-fluoro-5-[(6-fluoro-4-methyl-1H-indol-5-yl)oxy]phenyl]-1H-imidazol-5-yl]methyl]phenyl]propanal is sourced from PubChem (CID 167504973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).