4-(2,2-difluoroethyl)-6-fluoro-5-methoxy-1H-indole;2-[2-(2-fluorophenyl)-1H-imidazol-5-yl]-2-[3-(3-hydroxybut-3-enyl)phenyl]propanenitrile

C33H30F4N4O2 — CID 167505602

About 4-(2,2-difluoroethyl)-6-fluoro-5-methoxy-1H-indole;2-[2-(2-fluorophenyl)-1H-imidazol-5-yl]-2-[3-(3-hydroxybut-3-enyl)phenyl]propanenitrile

4-(2,2-difluoroethyl)-6-fluoro-5-methoxy-1H-indole;2-[2-(2-fluorophenyl)-1H-imidazol-5-yl]-2-[3-(3-hydroxybut-3-enyl)phenyl]propanenitrile (PubChem CID 167505602) has the molecular formula C33H30F4N4O2 and a molecular weight of 590.62 g/mol. Its IUPAC name is 4-(2,2-difluoroethyl)-6-fluoro-5-methoxy-1H-indole;2-[2-(2-fluorophenyl)-1H-imidazol-5-yl]-2-[3-(3-hydroxybut-3-enyl)phenyl]propanenitrile.

Molecular Properties

• Compound Name: 4-(2,2-difluoroethyl)-6-fluoro-5-methoxy-1H-indole;2-[2-(2-fluorophenyl)-1H-imidazol-5-yl]-2-[3-(3-hydroxybut-3-enyl)phenyl]propanenitrile
• PubChem CID: 167505602
• Molecular Formula: C33H30F4N4O2
• Molecular Weight: 590.62 g/mol
• Exact Mass: 590.23
• IUPAC Name: 4-(2,2-difluoroethyl)-6-fluoro-5-methoxy-1H-indole;2-[2-(2-fluorophenyl)-1H-imidazol-5-yl]-2-[3-(3-hydroxybut-3-enyl)phenyl]propanenitrile
• SMILES: C=C(O)CCc1cccc(C(C)(C#N)c2cnc(-c3ccccc3F)[nH]2)c1.COc1c(F)cc2[nH]ccc2c1CC(F)F
• InChI: InChI=1S/C22H20FN3O.C11H10F3NO/c1-15(27)10-11-16-6-5-7-17(12-16)22(2,14-24)20-13-25-21(26-20)18-8-3-4-9-19(18)23;1-16-11-7(4-10(13)14)6-2-3-15-9(6)5-8(11)12/h3-9,12-13,27H,1,10-11H2,2H3,(H,25,26);2-3,5,10,15H,4H2,1H3
• InChIKey: RSHOLBIDNSSSKY-UHFFFAOYSA-N
• XLogP: 8.17
• TPSA: 97.72 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.62
LogP ≤ 5	8.17
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(2,2-difluoroethyl)-6-fluoro-5-methoxy-1H-indole;2-[2-(2-fluorophenyl)-1H-imidazol-5-yl]-2-[3-(3-hydroxybut-3-enyl)phenyl]propanenitrile?

The IUPAC name of 4-(2,2-difluoroethyl)-6-fluoro-5-methoxy-1H-indole;2-[2-(2-fluorophenyl)-1H-imidazol-5-yl]-2-[3-(3-hydroxybut-3-enyl)phenyl]propanenitrile (CID 167505602) is 4-(2,2-difluoroethyl)-6-fluoro-5-methoxy-1H-indole;2-[2-(2-fluorophenyl)-1H-imidazol-5-yl]-2-[3-(3-hydroxybut-3-enyl)phenyl]propanenitrile.

What is the SMILES notation for 4-(2,2-difluoroethyl)-6-fluoro-5-methoxy-1H-indole;2-[2-(2-fluorophenyl)-1H-imidazol-5-yl]-2-[3-(3-hydroxybut-3-enyl)phenyl]propanenitrile?

The canonical SMILES for 4-(2,2-difluoroethyl)-6-fluoro-5-methoxy-1H-indole;2-[2-(2-fluorophenyl)-1H-imidazol-5-yl]-2-[3-(3-hydroxybut-3-enyl)phenyl]propanenitrile is C=C(O)CCc1cccc(C(C)(C#N)c2cnc(-c3ccccc3F)[nH]2)c1.COc1c(F)cc2[nH]ccc2c1CC(F)F.

What is the InChIKey of 4-(2,2-difluoroethyl)-6-fluoro-5-methoxy-1H-indole;2-[2-(2-fluorophenyl)-1H-imidazol-5-yl]-2-[3-(3-hydroxybut-3-enyl)phenyl]propanenitrile?

The InChIKey is RSHOLBIDNSSSKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FN3O.C11H10F3NO/c1-15(27)10-11-16-6-5-7-17(12-16)22(2,14-24)20-13-25-21(26-20)18-8-3-4-9-19(18)23;1-16-11-7(4-10(13)14)6-2-3-15-9(6)5-8(11)12/h3-9,12-13,27H,1,10-11H2,2H3,(H,25,26);2-3,5,10,15H,4H2,1H3.

What are the key properties of 4-(2,2-difluoroethyl)-6-fluoro-5-methoxy-1H-indole;2-[2-(2-fluorophenyl)-1H-imidazol-5-yl]-2-[3-(3-hydroxybut-3-enyl)phenyl]propanenitrile?

4-(2,2-difluoroethyl)-6-fluoro-5-methoxy-1H-indole;2-[2-(2-fluorophenyl)-1H-imidazol-5-yl]-2-[3-(3-hydroxybut-3-enyl)phenyl]propanenitrile has a molecular weight of 590.62 g/mol, XLogP of 8.17, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2,2-difluoroethyl)-6-fluoro-5-methoxy-1H-indole;2-[2-(2-fluorophenyl)-1H-imidazol-5-yl]-2-[3-(3-hydroxybut-3-enyl)phenyl]propanenitrile is sourced from PubChem (CID 167505602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).