N-[(E)-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzo[e][1]benzofuran-2-carboxamide

C26H20FN3O2 — CID 6876408

About N-[(E)-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzo[e][1]benzofuran-2-carboxamide

N-[(E)-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzo[e][1]benzofuran-2-carboxamide (PubChem CID 6876408) has the molecular formula C26H20FN3O2 and a molecular weight of 425.46 g/mol. Its IUPAC name is N-[(E)-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzo[e][1]benzofuran-2-carboxamide.

Molecular Properties

• Compound Name: N-[(E)-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzo[e][1]benzofuran-2-carboxamide
• PubChem CID: 6876408
• Molecular Formula: C26H20FN3O2
• Molecular Weight: 425.46 g/mol
• Exact Mass: 425.15
• IUPAC Name: N-[(E)-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzo[e][1]benzofuran-2-carboxamide
• SMILES: Cc1cc(/C=N/NC(=O)c2cc3c(ccc4ccccc43)o2)c(C)n1-c1ccc(F)cc1
• InChI: InChI=1S/C26H20FN3O2/c1-16-13-19(17(2)30(16)21-10-8-20(27)9-11-21)15-28-29-26(31)25-14-23-22-6-4-3-5-18(22)7-12-24(23)32-25/h3-15H,1-2H3,(H,29,31)/b28-15+
• InChIKey: TYGMUTDPHMJSRQ-RWPZCVJISA-N
• XLogP: 5.90
• TPSA: 59.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	425.46
LogP ≤ 5	5.90
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': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzo[e][1]benzofuran-2-carboxamide?

The IUPAC name of N-[(E)-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzo[e][1]benzofuran-2-carboxamide (CID 6876408) is N-[(E)-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzo[e][1]benzofuran-2-carboxamide.

What is the SMILES notation for N-[(E)-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzo[e][1]benzofuran-2-carboxamide?

The canonical SMILES for N-[(E)-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzo[e][1]benzofuran-2-carboxamide is Cc1cc(/C=N/NC(=O)c2cc3c(ccc4ccccc43)o2)c(C)n1-c1ccc(F)cc1.

What is the InChIKey of N-[(E)-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzo[e][1]benzofuran-2-carboxamide?

The InChIKey is TYGMUTDPHMJSRQ-RWPZCVJISA-N. The full InChI is InChI=1S/C26H20FN3O2/c1-16-13-19(17(2)30(16)21-10-8-20(27)9-11-21)15-28-29-26(31)25-14-23-22-6-4-3-5-18(22)7-12-24(23)32-25/h3-15H,1-2H3,(H,29,31)/b28-15+.

What are the key properties of N-[(E)-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzo[e][1]benzofuran-2-carboxamide?

N-[(E)-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzo[e][1]benzofuran-2-carboxamide has a molecular weight of 425.46 g/mol, XLogP of 5.90, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzo[e][1]benzofuran-2-carboxamide is sourced from PubChem (CID 6876408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).