8-[2-[2-fluoro-5-[(6-fluoro-4-formyl-1H-indol-5-yl)oxy]phenyl]-1H-imidazol-5-yl]-8-(3-methylphenyl)nonanenitrile

C34H32F2N4O2 — CID 171078516

About 8-[2-[2-fluoro-5-[(6-fluoro-4-formyl-1H-indol-5-yl)oxy]phenyl]-1H-imidazol-5-yl]-8-(3-methylphenyl)nonanenitrile

8-[2-[2-fluoro-5-[(6-fluoro-4-formyl-1H-indol-5-yl)oxy]phenyl]-1H-imidazol-5-yl]-8-(3-methylphenyl)nonanenitrile (PubChem CID 171078516) has the molecular formula C34H32F2N4O2 and a molecular weight of 566.65 g/mol. Its IUPAC name is 8-[2-[2-fluoro-5-[(6-fluoro-4-formyl-1H-indol-5-yl)oxy]phenyl]-1H-imidazol-5-yl]-8-(3-methylphenyl)nonanenitrile.

Molecular Properties

• Compound Name: 8-[2-[2-fluoro-5-[(6-fluoro-4-formyl-1H-indol-5-yl)oxy]phenyl]-1H-imidazol-5-yl]-8-(3-methylphenyl)nonanenitrile
• PubChem CID: 171078516
• Molecular Formula: C34H32F2N4O2
• Molecular Weight: 566.65 g/mol
• Exact Mass: 566.25
• IUPAC Name: 8-[2-[2-fluoro-5-[(6-fluoro-4-formyl-1H-indol-5-yl)oxy]phenyl]-1H-imidazol-5-yl]-8-(3-methylphenyl)nonanenitrile
• SMILES: Cc1cccc(C(C)(CCCCCCC#N)c2cnc(-c3cc(Oc4c(F)cc5[nH]ccc5c4C=O)ccc3F)[nH]2)c1
• InChI: InChI=1S/C34H32F2N4O2/c1-22-9-8-10-23(17-22)34(2,14-6-4-3-5-7-15-37)31-20-39-33(40-31)26-18-24(11-12-28(26)35)42-32-27(21-41)25-13-16-38-30(25)19-29(32)36/h8-13,16-21,38H,3-7,14H2,1-2H3,(H,39,40)
• InChIKey: ZNJJAHAYJBMMRC-UHFFFAOYSA-N
• XLogP: 8.92
• TPSA: 94.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.65
LogP ≤ 5	8.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 8-[2-[2-fluoro-5-[(6-fluoro-4-formyl-1H-indol-5-yl)oxy]phenyl]-1H-imidazol-5-yl]-8-(3-methylphenyl)nonanenitrile?

The IUPAC name of 8-[2-[2-fluoro-5-[(6-fluoro-4-formyl-1H-indol-5-yl)oxy]phenyl]-1H-imidazol-5-yl]-8-(3-methylphenyl)nonanenitrile (CID 171078516) is 8-[2-[2-fluoro-5-[(6-fluoro-4-formyl-1H-indol-5-yl)oxy]phenyl]-1H-imidazol-5-yl]-8-(3-methylphenyl)nonanenitrile.

What is the SMILES notation for 8-[2-[2-fluoro-5-[(6-fluoro-4-formyl-1H-indol-5-yl)oxy]phenyl]-1H-imidazol-5-yl]-8-(3-methylphenyl)nonanenitrile?

The canonical SMILES for 8-[2-[2-fluoro-5-[(6-fluoro-4-formyl-1H-indol-5-yl)oxy]phenyl]-1H-imidazol-5-yl]-8-(3-methylphenyl)nonanenitrile is Cc1cccc(C(C)(CCCCCCC#N)c2cnc(-c3cc(Oc4c(F)cc5[nH]ccc5c4C=O)ccc3F)[nH]2)c1.

What is the InChIKey of 8-[2-[2-fluoro-5-[(6-fluoro-4-formyl-1H-indol-5-yl)oxy]phenyl]-1H-imidazol-5-yl]-8-(3-methylphenyl)nonanenitrile?

The InChIKey is ZNJJAHAYJBMMRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H32F2N4O2/c1-22-9-8-10-23(17-22)34(2,14-6-4-3-5-7-15-37)31-20-39-33(40-31)26-18-24(11-12-28(26)35)42-32-27(21-41)25-13-16-38-30(25)19-29(32)36/h8-13,16-21,38H,3-7,14H2,1-2H3,(H,39,40).

What are the key properties of 8-[2-[2-fluoro-5-[(6-fluoro-4-formyl-1H-indol-5-yl)oxy]phenyl]-1H-imidazol-5-yl]-8-(3-methylphenyl)nonanenitrile?

8-[2-[2-fluoro-5-[(6-fluoro-4-formyl-1H-indol-5-yl)oxy]phenyl]-1H-imidazol-5-yl]-8-(3-methylphenyl)nonanenitrile has a molecular weight of 566.65 g/mol, XLogP of 8.92, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[2-[2-fluoro-5-[(6-fluoro-4-formyl-1H-indol-5-yl)oxy]phenyl]-1H-imidazol-5-yl]-8-(3-methylphenyl)nonanenitrile is sourced from PubChem (CID 171078516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).