[5-(4-chlorophenyl)-2-methyl-1-(3-methylphenyl)pyrrol-3-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone

C32H32ClN3O — CID 42665880

About [5-(4-chlorophenyl)-2-methyl-1-(3-methylphenyl)pyrrol-3-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone

[5-(4-chlorophenyl)-2-methyl-1-(3-methylphenyl)pyrrol-3-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone (PubChem CID 42665880) has the molecular formula C32H32ClN3O and a molecular weight of 510.08 g/mol. Its IUPAC name is [5-(4-chlorophenyl)-2-methyl-1-(3-methylphenyl)pyrrol-3-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone.

Molecular Properties

• Compound Name: [5-(4-chlorophenyl)-2-methyl-1-(3-methylphenyl)pyrrol-3-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone
• PubChem CID: 42665880
• Molecular Formula: C32H32ClN3O
• Molecular Weight: 510.08 g/mol
• Exact Mass: 509.22
• IUPAC Name: [5-(4-chlorophenyl)-2-methyl-1-(3-methylphenyl)pyrrol-3-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone
• SMILES: Cc1cccc(-n2c(-c3ccc(Cl)cc3)cc(C(=O)N3CCN(C/C=C/c4ccccc4)CC3)c2C)c1
• InChI: InChI=1S/C32H32ClN3O/c1-24-8-6-12-29(22-24)36-25(2)30(23-31(36)27-13-15-28(33)16-14-27)32(37)35-20-18-34(19-21-35)17-7-11-26-9-4-3-5-10-26/h3-16,22-23H,17-21H2,1-2H3/b11-7+
• InChIKey: QVWZOEMYCJZEKU-YRNVUSSQSA-N
• XLogP: 6.89
• TPSA: 28.48 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.08
LogP ≤ 5	6.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'pyrrole_B(29)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [5-(4-chlorophenyl)-2-methyl-1-(3-methylphenyl)pyrrol-3-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone?

The IUPAC name of [5-(4-chlorophenyl)-2-methyl-1-(3-methylphenyl)pyrrol-3-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone (CID 42665880) is [5-(4-chlorophenyl)-2-methyl-1-(3-methylphenyl)pyrrol-3-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone.

What is the SMILES notation for [5-(4-chlorophenyl)-2-methyl-1-(3-methylphenyl)pyrrol-3-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone?

The canonical SMILES for [5-(4-chlorophenyl)-2-methyl-1-(3-methylphenyl)pyrrol-3-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone is Cc1cccc(-n2c(-c3ccc(Cl)cc3)cc(C(=O)N3CCN(C/C=C/c4ccccc4)CC3)c2C)c1.

What is the InChIKey of [5-(4-chlorophenyl)-2-methyl-1-(3-methylphenyl)pyrrol-3-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone?

The InChIKey is QVWZOEMYCJZEKU-YRNVUSSQSA-N. The full InChI is InChI=1S/C32H32ClN3O/c1-24-8-6-12-29(22-24)36-25(2)30(23-31(36)27-13-15-28(33)16-14-27)32(37)35-20-18-34(19-21-35)17-7-11-26-9-4-3-5-10-26/h3-16,22-23H,17-21H2,1-2H3/b11-7+.

What are the key properties of [5-(4-chlorophenyl)-2-methyl-1-(3-methylphenyl)pyrrol-3-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone?

[5-(4-chlorophenyl)-2-methyl-1-(3-methylphenyl)pyrrol-3-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone has a molecular weight of 510.08 g/mol, XLogP of 6.89, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [5-(4-chlorophenyl)-2-methyl-1-(3-methylphenyl)pyrrol-3-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone is sourced from PubChem (CID 42665880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).