2-[2-[2-fluoro-5-[(6-fluoro-4-methylsulfanyl-1H-indol-5-yl)oxy]phenyl]-1H-imidazol-5-yl]-2-(3-iodophenyl)propanenitrile

C27H19F2IN4OS — CID 167505422

About 2-[2-[2-fluoro-5-[(6-fluoro-4-methylsulfanyl-1H-indol-5-yl)oxy]phenyl]-1H-imidazol-5-yl]-2-(3-iodophenyl)propanenitrile

2-[2-[2-fluoro-5-[(6-fluoro-4-methylsulfanyl-1H-indol-5-yl)oxy]phenyl]-1H-imidazol-5-yl]-2-(3-iodophenyl)propanenitrile (PubChem CID 167505422) has the molecular formula C27H19F2IN4OS and a molecular weight of 612.44 g/mol. Its IUPAC name is 2-[2-[2-fluoro-5-[(6-fluoro-4-methylsulfanyl-1H-indol-5-yl)oxy]phenyl]-1H-imidazol-5-yl]-2-(3-iodophenyl)propanenitrile.

Molecular Properties

• Compound Name: 2-[2-[2-fluoro-5-[(6-fluoro-4-methylsulfanyl-1H-indol-5-yl)oxy]phenyl]-1H-imidazol-5-yl]-2-(3-iodophenyl)propanenitrile
• PubChem CID: 167505422
• Molecular Formula: C27H19F2IN4OS
• Molecular Weight: 612.44 g/mol
• Exact Mass: 612.03
• IUPAC Name: 2-[2-[2-fluoro-5-[(6-fluoro-4-methylsulfanyl-1H-indol-5-yl)oxy]phenyl]-1H-imidazol-5-yl]-2-(3-iodophenyl)propanenitrile
• SMILES: CSc1c(Oc2ccc(F)c(-c3ncc(C(C)(C#N)c4cccc(I)c4)[nH]3)c2)c(F)cc2[nH]ccc12
• InChI: InChI=1S/C27H19F2IN4OS/c1-27(14-31,15-4-3-5-16(30)10-15)23-13-33-26(34-23)19-11-17(6-7-20(19)28)35-24-21(29)12-22-18(8-9-32-22)25(24)36-2/h3-13,32H,1-2H3,(H,33,34)
• InChIKey: KFAIPNPRAGDEBK-UHFFFAOYSA-N
• XLogP: 7.78
• TPSA: 77.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.44
LogP ≤ 5	7.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[2-[2-fluoro-5-[(6-fluoro-4-methylsulfanyl-1H-indol-5-yl)oxy]phenyl]-1H-imidazol-5-yl]-2-(3-iodophenyl)propanenitrile (CID 167505422) is 2-[2-[2-fluoro-5-[(6-fluoro-4-methylsulfanyl-1H-indol-5-yl)oxy]phenyl]-1H-imidazol-5-yl]-2-(3-iodophenyl)propanenitrile.

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

The canonical SMILES for 2-[2-[2-fluoro-5-[(6-fluoro-4-methylsulfanyl-1H-indol-5-yl)oxy]phenyl]-1H-imidazol-5-yl]-2-(3-iodophenyl)propanenitrile is CSc1c(Oc2ccc(F)c(-c3ncc(C(C)(C#N)c4cccc(I)c4)[nH]3)c2)c(F)cc2[nH]ccc12.

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

The InChIKey is KFAIPNPRAGDEBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19F2IN4OS/c1-27(14-31,15-4-3-5-16(30)10-15)23-13-33-26(34-23)19-11-17(6-7-20(19)28)35-24-21(29)12-22-18(8-9-32-22)25(24)36-2/h3-13,32H,1-2H3,(H,33,34).

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

2-[2-[2-fluoro-5-[(6-fluoro-4-methylsulfanyl-1H-indol-5-yl)oxy]phenyl]-1H-imidazol-5-yl]-2-(3-iodophenyl)propanenitrile has a molecular weight of 612.44 g/mol, XLogP of 7.78, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2-fluoro-5-[(6-fluoro-4-methylsulfanyl-1H-indol-5-yl)oxy]phenyl]-1H-imidazol-5-yl]-2-(3-iodophenyl)propanenitrile is sourced from PubChem (CID 167505422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).