1-[(2,4-dimethylphenyl)methyl]-6-[4-[(2-formyl-1H-indol-5-yl)oxy]phenyl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile

C31H22F3N3O3 — CID 143213596

About 1-[(2,4-dimethylphenyl)methyl]-6-[4-[(2-formyl-1H-indol-5-yl)oxy]phenyl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile

1-[(2,4-dimethylphenyl)methyl]-6-[4-[(2-formyl-1H-indol-5-yl)oxy]phenyl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile (PubChem CID 143213596) has the molecular formula C31H22F3N3O3 and a molecular weight of 541.53 g/mol. Its IUPAC name is 1-[(2,4-dimethylphenyl)methyl]-6-[4-[(2-formyl-1H-indol-5-yl)oxy]phenyl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 1-[(2,4-dimethylphenyl)methyl]-6-[4-[(2-formyl-1H-indol-5-yl)oxy]phenyl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile
• PubChem CID: 143213596
• Molecular Formula: C31H22F3N3O3
• Molecular Weight: 541.53 g/mol
• Exact Mass: 541.16
• IUPAC Name: 1-[(2,4-dimethylphenyl)methyl]-6-[4-[(2-formyl-1H-indol-5-yl)oxy]phenyl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile
• SMILES: Cc1ccc(Cn2c(-c3ccc(Oc4ccc5[nH]c(C=O)cc5c4)cc3)cc(C(F)(F)F)c(C#N)c2=O)c(C)c1
• InChI: InChI=1S/C31H22F3N3O3/c1-18-3-4-21(19(2)11-18)16-37-29(14-27(31(32,33)34)26(15-35)30(37)39)20-5-7-24(8-6-20)40-25-9-10-28-22(13-25)12-23(17-38)36-28/h3-14,17,36H,16H2,1-2H3
• InChIKey: AJBFCTDDVSCJBI-UHFFFAOYSA-N
• XLogP: 7.16
• TPSA: 87.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.53
LogP ≤ 5	7.16
H-Bond Donors ≤ 5	1
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 1-[(2,4-dimethylphenyl)methyl]-6-[4-[(2-formyl-1H-indol-5-yl)oxy]phenyl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile?

The IUPAC name of 1-[(2,4-dimethylphenyl)methyl]-6-[4-[(2-formyl-1H-indol-5-yl)oxy]phenyl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile (CID 143213596) is 1-[(2,4-dimethylphenyl)methyl]-6-[4-[(2-formyl-1H-indol-5-yl)oxy]phenyl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile.

What is the SMILES notation for 1-[(2,4-dimethylphenyl)methyl]-6-[4-[(2-formyl-1H-indol-5-yl)oxy]phenyl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile?

The canonical SMILES for 1-[(2,4-dimethylphenyl)methyl]-6-[4-[(2-formyl-1H-indol-5-yl)oxy]phenyl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile is Cc1ccc(Cn2c(-c3ccc(Oc4ccc5[nH]c(C=O)cc5c4)cc3)cc(C(F)(F)F)c(C#N)c2=O)c(C)c1.

What is the InChIKey of 1-[(2,4-dimethylphenyl)methyl]-6-[4-[(2-formyl-1H-indol-5-yl)oxy]phenyl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile?

The InChIKey is AJBFCTDDVSCJBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H22F3N3O3/c1-18-3-4-21(19(2)11-18)16-37-29(14-27(31(32,33)34)26(15-35)30(37)39)20-5-7-24(8-6-20)40-25-9-10-28-22(13-25)12-23(17-38)36-28/h3-14,17,36H,16H2,1-2H3.

What are the key properties of 1-[(2,4-dimethylphenyl)methyl]-6-[4-[(2-formyl-1H-indol-5-yl)oxy]phenyl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile?

1-[(2,4-dimethylphenyl)methyl]-6-[4-[(2-formyl-1H-indol-5-yl)oxy]phenyl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile has a molecular weight of 541.53 g/mol, XLogP of 7.16, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2,4-dimethylphenyl)methyl]-6-[4-[(2-formyl-1H-indol-5-yl)oxy]phenyl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile is sourced from PubChem (CID 143213596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).