3-[3-[1-[2-[5-[(4,6-difluoro-1H-indol-5-yl)oxy]-2-fluorophenyl]-1H-imidazol-5-yl]ethyl]-2,5-difluorophenyl]propanal;methane

C29H24F5N3O2 — CID 167505226

About 3-[3-[1-[2-[5-[(4,6-difluoro-1H-indol-5-yl)oxy]-2-fluorophenyl]-1H-imidazol-5-yl]ethyl]-2,5-difluorophenyl]propanal;methane

3-[3-[1-[2-[5-[(4,6-difluoro-1H-indol-5-yl)oxy]-2-fluorophenyl]-1H-imidazol-5-yl]ethyl]-2,5-difluorophenyl]propanal;methane (PubChem CID 167505226) has the molecular formula C29H24F5N3O2 and a molecular weight of 541.52 g/mol. Its IUPAC name is 3-[3-[1-[2-[5-[(4,6-difluoro-1H-indol-5-yl)oxy]-2-fluorophenyl]-1H-imidazol-5-yl]ethyl]-2,5-difluorophenyl]propanal;methane.

Molecular Properties

• Compound Name: 3-[3-[1-[2-[5-[(4,6-difluoro-1H-indol-5-yl)oxy]-2-fluorophenyl]-1H-imidazol-5-yl]ethyl]-2,5-difluorophenyl]propanal;methane
• PubChem CID: 167505226
• Molecular Formula: C29H24F5N3O2
• Molecular Weight: 541.52 g/mol
• Exact Mass: 541.18
• IUPAC Name: 3-[3-[1-[2-[5-[(4,6-difluoro-1H-indol-5-yl)oxy]-2-fluorophenyl]-1H-imidazol-5-yl]ethyl]-2,5-difluorophenyl]propanal;methane
• SMILES: C.CC(c1cnc(-c2cc(Oc3c(F)cc4[nH]ccc4c3F)ccc2F)[nH]1)c1cc(F)cc(CCC=O)c1F
• InChI: InChI=1S/C28H20F5N3O2.CH4/c1-14(19-10-16(29)9-15(25(19)32)3-2-8-37)24-13-35-28(36-24)20-11-17(4-5-21(20)30)38-27-22(31)12-23-18(26(27)33)6-7-34-23;/h4-14,34H,2-3H2,1H3,(H,35,36);1H4
• InChIKey: NIFAFEXDOXEICU-UHFFFAOYSA-N
• XLogP: 7.97
• TPSA: 70.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.52
LogP ≤ 5	7.97
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-[1-[2-[5-[(4,6-difluoro-1H-indol-5-yl)oxy]-2-fluorophenyl]-1H-imidazol-5-yl]ethyl]-2,5-difluorophenyl]propanal;methane?

The IUPAC name of 3-[3-[1-[2-[5-[(4,6-difluoro-1H-indol-5-yl)oxy]-2-fluorophenyl]-1H-imidazol-5-yl]ethyl]-2,5-difluorophenyl]propanal;methane (CID 167505226) is 3-[3-[1-[2-[5-[(4,6-difluoro-1H-indol-5-yl)oxy]-2-fluorophenyl]-1H-imidazol-5-yl]ethyl]-2,5-difluorophenyl]propanal;methane.

What is the SMILES notation for 3-[3-[1-[2-[5-[(4,6-difluoro-1H-indol-5-yl)oxy]-2-fluorophenyl]-1H-imidazol-5-yl]ethyl]-2,5-difluorophenyl]propanal;methane?

The canonical SMILES for 3-[3-[1-[2-[5-[(4,6-difluoro-1H-indol-5-yl)oxy]-2-fluorophenyl]-1H-imidazol-5-yl]ethyl]-2,5-difluorophenyl]propanal;methane is C.CC(c1cnc(-c2cc(Oc3c(F)cc4[nH]ccc4c3F)ccc2F)[nH]1)c1cc(F)cc(CCC=O)c1F.

What is the InChIKey of 3-[3-[1-[2-[5-[(4,6-difluoro-1H-indol-5-yl)oxy]-2-fluorophenyl]-1H-imidazol-5-yl]ethyl]-2,5-difluorophenyl]propanal;methane?

The InChIKey is NIFAFEXDOXEICU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20F5N3O2.CH4/c1-14(19-10-16(29)9-15(25(19)32)3-2-8-37)24-13-35-28(36-24)20-11-17(4-5-21(20)30)38-27-22(31)12-23-18(26(27)33)6-7-34-23;/h4-14,34H,2-3H2,1H3,(H,35,36);1H4.

What are the key properties of 3-[3-[1-[2-[5-[(4,6-difluoro-1H-indol-5-yl)oxy]-2-fluorophenyl]-1H-imidazol-5-yl]ethyl]-2,5-difluorophenyl]propanal;methane?

3-[3-[1-[2-[5-[(4,6-difluoro-1H-indol-5-yl)oxy]-2-fluorophenyl]-1H-imidazol-5-yl]ethyl]-2,5-difluorophenyl]propanal;methane has a molecular weight of 541.52 g/mol, XLogP of 7.97, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[1-[2-[5-[(4,6-difluoro-1H-indol-5-yl)oxy]-2-fluorophenyl]-1H-imidazol-5-yl]ethyl]-2,5-difluorophenyl]propanal;methane is sourced from PubChem (CID 167505226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).