3-[1-(4-chloro-3-methylphenyl)-2,5-dimethylpyrrol-3-yl]-2-cyano-N-cycloheptylprop-2-enamide

C24H28ClN3O — CID 75312618

About 3-[1-(4-chloro-3-methylphenyl)-2,5-dimethylpyrrol-3-yl]-2-cyano-N-cycloheptylprop-2-enamide

3-[1-(4-chloro-3-methylphenyl)-2,5-dimethylpyrrol-3-yl]-2-cyano-N-cycloheptylprop-2-enamide (PubChem CID 75312618) has the molecular formula C24H28ClN3O and a molecular weight of 409.96 g/mol. Its IUPAC name is 3-[1-(4-chloro-3-methylphenyl)-2,5-dimethylpyrrol-3-yl]-2-cyano-N-cycloheptylprop-2-enamide.

Molecular Properties

• Compound Name: 3-[1-(4-chloro-3-methylphenyl)-2,5-dimethylpyrrol-3-yl]-2-cyano-N-cycloheptylprop-2-enamide
• PubChem CID: 75312618
• Molecular Formula: C24H28ClN3O
• Molecular Weight: 409.96 g/mol
• Exact Mass: 409.19
• IUPAC Name: 3-[1-(4-chloro-3-methylphenyl)-2,5-dimethylpyrrol-3-yl]-2-cyano-N-cycloheptylprop-2-enamide
• SMILES: Cc1cc(-n2c(C)cc(C=C(C#N)C(=O)NC3CCCCCC3)c2C)ccc1Cl
• InChI: InChI=1S/C24H28ClN3O/c1-16-12-22(10-11-23(16)25)28-17(2)13-19(18(28)3)14-20(15-26)24(29)27-21-8-6-4-5-7-9-21/h10-14,21H,4-9H2,1-3H3,(H,27,29)
• InChIKey: XCWFXEYOYBDJBZ-UHFFFAOYSA-N
• XLogP: 5.80
• TPSA: 57.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	409.96
LogP ≤ 5	5.80
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': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 3-[1-(4-chloro-3-methylphenyl)-2,5-dimethylpyrrol-3-yl]-2-cyano-N-cycloheptylprop-2-enamide (CID 75312618) is 3-[1-(4-chloro-3-methylphenyl)-2,5-dimethylpyrrol-3-yl]-2-cyano-N-cycloheptylprop-2-enamide.

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

The canonical SMILES for 3-[1-(4-chloro-3-methylphenyl)-2,5-dimethylpyrrol-3-yl]-2-cyano-N-cycloheptylprop-2-enamide is Cc1cc(-n2c(C)cc(C=C(C#N)C(=O)NC3CCCCCC3)c2C)ccc1Cl.

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

The InChIKey is XCWFXEYOYBDJBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28ClN3O/c1-16-12-22(10-11-23(16)25)28-17(2)13-19(18(28)3)14-20(15-26)24(29)27-21-8-6-4-5-7-9-21/h10-14,21H,4-9H2,1-3H3,(H,27,29).

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

3-[1-(4-chloro-3-methylphenyl)-2,5-dimethylpyrrol-3-yl]-2-cyano-N-cycloheptylprop-2-enamide has a molecular weight of 409.96 g/mol, XLogP of 5.80, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-(4-chloro-3-methylphenyl)-2,5-dimethylpyrrol-3-yl]-2-cyano-N-cycloheptylprop-2-enamide is sourced from PubChem (CID 75312618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).