2-cyano-3-[1-(4-iodo-3-methylphenyl)-2,5-dimethylpyrrol-3-yl]-N-naphthalen-2-ylprop-2-enamide

C27H22IN3O — CID 4683629

About 2-cyano-3-[1-(4-iodo-3-methylphenyl)-2,5-dimethylpyrrol-3-yl]-N-naphthalen-2-ylprop-2-enamide

2-cyano-3-[1-(4-iodo-3-methylphenyl)-2,5-dimethylpyrrol-3-yl]-N-naphthalen-2-ylprop-2-enamide (PubChem CID 4683629) has the molecular formula C27H22IN3O and a molecular weight of 531.40 g/mol. Its IUPAC name is 2-cyano-3-[1-(4-iodo-3-methylphenyl)-2,5-dimethylpyrrol-3-yl]-N-naphthalen-2-ylprop-2-enamide.

Molecular Properties

• Compound Name: 2-cyano-3-[1-(4-iodo-3-methylphenyl)-2,5-dimethylpyrrol-3-yl]-N-naphthalen-2-ylprop-2-enamide
• PubChem CID: 4683629
• Molecular Formula: C27H22IN3O
• Molecular Weight: 531.40 g/mol
• Exact Mass: 531.08
• IUPAC Name: 2-cyano-3-[1-(4-iodo-3-methylphenyl)-2,5-dimethylpyrrol-3-yl]-N-naphthalen-2-ylprop-2-enamide
• SMILES: Cc1cc(-n2c(C)cc(C=C(C#N)C(=O)Nc3ccc4ccccc4c3)c2C)ccc1I
• InChI: InChI=1S/C27H22IN3O/c1-17-12-25(10-11-26(17)28)31-18(2)13-22(19(31)3)14-23(16-29)27(32)30-24-9-8-20-6-4-5-7-21(20)15-24/h4-15H,1-3H3,(H,30,32)
• InChIKey: VBYBWHFRQKGMDM-UHFFFAOYSA-N
• XLogP: 6.71
• TPSA: 57.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.40
LogP ≤ 5	6.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-cyano-3-[1-(4-iodo-3-methylphenyl)-2,5-dimethylpyrrol-3-yl]-N-naphthalen-2-ylprop-2-enamide?

The IUPAC name of 2-cyano-3-[1-(4-iodo-3-methylphenyl)-2,5-dimethylpyrrol-3-yl]-N-naphthalen-2-ylprop-2-enamide (CID 4683629) is 2-cyano-3-[1-(4-iodo-3-methylphenyl)-2,5-dimethylpyrrol-3-yl]-N-naphthalen-2-ylprop-2-enamide.

What is the SMILES notation for 2-cyano-3-[1-(4-iodo-3-methylphenyl)-2,5-dimethylpyrrol-3-yl]-N-naphthalen-2-ylprop-2-enamide?

The canonical SMILES for 2-cyano-3-[1-(4-iodo-3-methylphenyl)-2,5-dimethylpyrrol-3-yl]-N-naphthalen-2-ylprop-2-enamide is Cc1cc(-n2c(C)cc(C=C(C#N)C(=O)Nc3ccc4ccccc4c3)c2C)ccc1I.

What is the InChIKey of 2-cyano-3-[1-(4-iodo-3-methylphenyl)-2,5-dimethylpyrrol-3-yl]-N-naphthalen-2-ylprop-2-enamide?

The InChIKey is VBYBWHFRQKGMDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22IN3O/c1-17-12-25(10-11-26(17)28)31-18(2)13-22(19(31)3)14-23(16-29)27(32)30-24-9-8-20-6-4-5-7-21(20)15-24/h4-15H,1-3H3,(H,30,32).

What are the key properties of 2-cyano-3-[1-(4-iodo-3-methylphenyl)-2,5-dimethylpyrrol-3-yl]-N-naphthalen-2-ylprop-2-enamide?

2-cyano-3-[1-(4-iodo-3-methylphenyl)-2,5-dimethylpyrrol-3-yl]-N-naphthalen-2-ylprop-2-enamide has a molecular weight of 531.40 g/mol, XLogP of 6.71, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-cyano-3-[1-(4-iodo-3-methylphenyl)-2,5-dimethylpyrrol-3-yl]-N-naphthalen-2-ylprop-2-enamide is sourced from PubChem (CID 4683629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).