3-[3-[[2-[3-[(4,6-difluoro-1H-indol-5-yl)oxy]phenyl]-1H-imidazol-5-yl]-(methylamino)methyl]phenyl]propanal;methanol

C29H28F2N4O3 — CID 167504828

About 3-[3-[[2-[3-[(4,6-difluoro-1H-indol-5-yl)oxy]phenyl]-1H-imidazol-5-yl]-(methylamino)methyl]phenyl]propanal;methanol

3-[3-[[2-[3-[(4,6-difluoro-1H-indol-5-yl)oxy]phenyl]-1H-imidazol-5-yl]-(methylamino)methyl]phenyl]propanal;methanol (PubChem CID 167504828) has the molecular formula C29H28F2N4O3 and a molecular weight of 518.56 g/mol. Its IUPAC name is 3-[3-[[2-[3-[(4,6-difluoro-1H-indol-5-yl)oxy]phenyl]-1H-imidazol-5-yl]-(methylamino)methyl]phenyl]propanal;methanol.

Molecular Properties

• Compound Name: 3-[3-[[2-[3-[(4,6-difluoro-1H-indol-5-yl)oxy]phenyl]-1H-imidazol-5-yl]-(methylamino)methyl]phenyl]propanal;methanol
• PubChem CID: 167504828
• Molecular Formula: C29H28F2N4O3
• Molecular Weight: 518.56 g/mol
• Exact Mass: 518.21
• IUPAC Name: 3-[3-[[2-[3-[(4,6-difluoro-1H-indol-5-yl)oxy]phenyl]-1H-imidazol-5-yl]-(methylamino)methyl]phenyl]propanal;methanol
• SMILES: CNC(c1cccc(CCC=O)c1)c1cnc(-c2cccc(Oc3c(F)cc4[nH]ccc4c3F)c2)[nH]1.CO
• InChI: InChI=1S/C28H24F2N4O2.CH4O/c1-31-26(18-7-2-5-17(13-18)6-4-12-35)24-16-33-28(34-24)19-8-3-9-20(14-19)36-27-22(29)15-23-21(25(27)30)10-11-32-23;1-2/h2-3,5,7-16,26,31-32H,4,6H2,1H3,(H,33,34);2H,1H3
• InChIKey: GNEOGBNKFUUZCZ-UHFFFAOYSA-N
• XLogP: 5.68
• TPSA: 103.03 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.56
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 3-[3-[[2-[3-[(4,6-difluoro-1H-indol-5-yl)oxy]phenyl]-1H-imidazol-5-yl]-(methylamino)methyl]phenyl]propanal;methanol (CID 167504828) is 3-[3-[[2-[3-[(4,6-difluoro-1H-indol-5-yl)oxy]phenyl]-1H-imidazol-5-yl]-(methylamino)methyl]phenyl]propanal;methanol.

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

The canonical SMILES for 3-[3-[[2-[3-[(4,6-difluoro-1H-indol-5-yl)oxy]phenyl]-1H-imidazol-5-yl]-(methylamino)methyl]phenyl]propanal;methanol is CNC(c1cccc(CCC=O)c1)c1cnc(-c2cccc(Oc3c(F)cc4[nH]ccc4c3F)c2)[nH]1.CO.

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

The InChIKey is GNEOGBNKFUUZCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24F2N4O2.CH4O/c1-31-26(18-7-2-5-17(13-18)6-4-12-35)24-16-33-28(34-24)19-8-3-9-20(14-19)36-27-22(29)15-23-21(25(27)30)10-11-32-23;1-2/h2-3,5,7-16,26,31-32H,4,6H2,1H3,(H,33,34);2H,1H3.

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

3-[3-[[2-[3-[(4,6-difluoro-1H-indol-5-yl)oxy]phenyl]-1H-imidazol-5-yl]-(methylamino)methyl]phenyl]propanal;methanol has a molecular weight of 518.56 g/mol, XLogP of 5.68, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[[2-[3-[(4,6-difluoro-1H-indol-5-yl)oxy]phenyl]-1H-imidazol-5-yl]-(methylamino)methyl]phenyl]propanal;methanol is sourced from PubChem (CID 167504828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).