N-[(E)-[2,5-dimethyl-1-(4-phenylphenyl)pyrrol-3-yl]methylideneamino]-2-(9-oxoacridin-10-yl)acetamide

C34H28N4O2 — CID 21212478

About N-[(E)-[2,5-dimethyl-1-(4-phenylphenyl)pyrrol-3-yl]methylideneamino]-2-(9-oxoacridin-10-yl)acetamide

N-[(E)-[2,5-dimethyl-1-(4-phenylphenyl)pyrrol-3-yl]methylideneamino]-2-(9-oxoacridin-10-yl)acetamide (PubChem CID 21212478) has the molecular formula C34H28N4O2 and a molecular weight of 524.62 g/mol. Its IUPAC name is N-[(E)-[2,5-dimethyl-1-(4-phenylphenyl)pyrrol-3-yl]methylideneamino]-2-(9-oxoacridin-10-yl)acetamide.

Molecular Properties

• Compound Name: N-[(E)-[2,5-dimethyl-1-(4-phenylphenyl)pyrrol-3-yl]methylideneamino]-2-(9-oxoacridin-10-yl)acetamide
• PubChem CID: 21212478
• Molecular Formula: C34H28N4O2
• Molecular Weight: 524.62 g/mol
• Exact Mass: 524.22
• IUPAC Name: N-[(E)-[2,5-dimethyl-1-(4-phenylphenyl)pyrrol-3-yl]methylideneamino]-2-(9-oxoacridin-10-yl)acetamide
• SMILES: Cc1cc(/C=N/NC(=O)Cn2c3ccccc3c(=O)c3ccccc32)c(C)n1-c1ccc(-c2ccccc2)cc1
• InChI: InChI=1S/C34H28N4O2/c1-23-20-27(24(2)38(23)28-18-16-26(17-19-28)25-10-4-3-5-11-25)21-35-36-33(39)22-37-31-14-8-6-12-29(31)34(40)30-13-7-9-15-32(30)37/h3-21H,22H2,1-2H3,(H,36,39)/b35-21+
• InChIKey: VMOMMCYGWIFUIQ-XICOUIIWSA-N
• XLogP: 6.38
• TPSA: 68.39 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	524.62
LogP ≤ 5	6.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[2,5-dimethyl-1-(4-phenylphenyl)pyrrol-3-yl]methylideneamino]-2-(9-oxoacridin-10-yl)acetamide?

The IUPAC name of N-[(E)-[2,5-dimethyl-1-(4-phenylphenyl)pyrrol-3-yl]methylideneamino]-2-(9-oxoacridin-10-yl)acetamide (CID 21212478) is N-[(E)-[2,5-dimethyl-1-(4-phenylphenyl)pyrrol-3-yl]methylideneamino]-2-(9-oxoacridin-10-yl)acetamide.

What is the SMILES notation for N-[(E)-[2,5-dimethyl-1-(4-phenylphenyl)pyrrol-3-yl]methylideneamino]-2-(9-oxoacridin-10-yl)acetamide?

The canonical SMILES for N-[(E)-[2,5-dimethyl-1-(4-phenylphenyl)pyrrol-3-yl]methylideneamino]-2-(9-oxoacridin-10-yl)acetamide is Cc1cc(/C=N/NC(=O)Cn2c3ccccc3c(=O)c3ccccc32)c(C)n1-c1ccc(-c2ccccc2)cc1.

What is the InChIKey of N-[(E)-[2,5-dimethyl-1-(4-phenylphenyl)pyrrol-3-yl]methylideneamino]-2-(9-oxoacridin-10-yl)acetamide?

The InChIKey is VMOMMCYGWIFUIQ-XICOUIIWSA-N. The full InChI is InChI=1S/C34H28N4O2/c1-23-20-27(24(2)38(23)28-18-16-26(17-19-28)25-10-4-3-5-11-25)21-35-36-33(39)22-37-31-14-8-6-12-29(31)34(40)30-13-7-9-15-32(30)37/h3-21H,22H2,1-2H3,(H,36,39)/b35-21+.

What are the key properties of N-[(E)-[2,5-dimethyl-1-(4-phenylphenyl)pyrrol-3-yl]methylideneamino]-2-(9-oxoacridin-10-yl)acetamide?

N-[(E)-[2,5-dimethyl-1-(4-phenylphenyl)pyrrol-3-yl]methylideneamino]-2-(9-oxoacridin-10-yl)acetamide has a molecular weight of 524.62 g/mol, XLogP of 6.38, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-[2,5-dimethyl-1-(4-phenylphenyl)pyrrol-3-yl]methylideneamino]-2-(9-oxoacridin-10-yl)acetamide is sourced from PubChem (CID 21212478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).