3-[1-(3-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile

C24H22N4O — CID 3359721

About 3-[1-(3-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile

3-[1-(3-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile (PubChem CID 3359721) has the molecular formula C24H22N4O and a molecular weight of 382.47 g/mol. Its IUPAC name is 3-[1-(3-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile.

Molecular Properties

• Compound Name: 3-[1-(3-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile
• PubChem CID: 3359721
• Molecular Formula: C24H22N4O
• Molecular Weight: 382.47 g/mol
• Exact Mass: 382.18
• IUPAC Name: 3-[1-(3-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile
• SMILES: COc1cccc(-n2c(C)cc(C=C(C#N)c3nc4ccc(C)cc4[nH]3)c2C)c1
• InChI: InChI=1S/C24H22N4O/c1-15-8-9-22-23(10-15)27-24(26-22)19(14-25)12-18-11-16(2)28(17(18)3)20-6-5-7-21(13-20)29-4/h5-13H,1-4H3,(H,26,27)
• InChIKey: OBQXSJNACZJLQC-UHFFFAOYSA-N
• XLogP: 5.35
• TPSA: 66.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	382.47
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[1-(3-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile?

The IUPAC name of 3-[1-(3-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile (CID 3359721) is 3-[1-(3-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile.

What is the SMILES notation for 3-[1-(3-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile?

The canonical SMILES for 3-[1-(3-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile is COc1cccc(-n2c(C)cc(C=C(C#N)c3nc4ccc(C)cc4[nH]3)c2C)c1.

What is the InChIKey of 3-[1-(3-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile?

The InChIKey is OBQXSJNACZJLQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N4O/c1-15-8-9-22-23(10-15)27-24(26-22)19(14-25)12-18-11-16(2)28(17(18)3)20-6-5-7-21(13-20)29-4/h5-13H,1-4H3,(H,26,27).

What are the key properties of 3-[1-(3-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile?

3-[1-(3-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile has a molecular weight of 382.47 g/mol, XLogP of 5.35, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-(3-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile is sourced from PubChem (CID 3359721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).