4-pyrrol-1-yl-N-[(E)-[3-[2-[2-(4-pyrrol-1-ylbenzoyl)hydrazinyl]ethyl]phenyl]methylideneamino]benzamide

C31H28N6O2 — CID 172933397

About 4-pyrrol-1-yl-N-[(E)-[3-[2-[2-(4-pyrrol-1-ylbenzoyl)hydrazinyl]ethyl]phenyl]methylideneamino]benzamide

4-pyrrol-1-yl-N-[(E)-[3-[2-[2-(4-pyrrol-1-ylbenzoyl)hydrazinyl]ethyl]phenyl]methylideneamino]benzamide (PubChem CID 172933397) has the molecular formula C31H28N6O2 and a molecular weight of 516.61 g/mol. Its IUPAC name is 4-pyrrol-1-yl-N-[(E)-[3-[2-[2-(4-pyrrol-1-ylbenzoyl)hydrazinyl]ethyl]phenyl]methylideneamino]benzamide.

Molecular Properties

• Compound Name: 4-pyrrol-1-yl-N-[(E)-[3-[2-[2-(4-pyrrol-1-ylbenzoyl)hydrazinyl]ethyl]phenyl]methylideneamino]benzamide
• PubChem CID: 172933397
• Molecular Formula: C31H28N6O2
• Molecular Weight: 516.61 g/mol
• Exact Mass: 516.23
• IUPAC Name: 4-pyrrol-1-yl-N-[(E)-[3-[2-[2-(4-pyrrol-1-ylbenzoyl)hydrazinyl]ethyl]phenyl]methylideneamino]benzamide
• SMILES: O=C(N/N=C/c1cccc(CCNNC(=O)c2ccc(-n3cccc3)cc2)c1)c1ccc(-n2cccc2)cc1
• InChI: InChI=1S/C31H28N6O2/c38-30(26-8-12-28(13-9-26)36-18-1-2-19-36)34-32-17-16-24-6-5-7-25(22-24)23-33-35-31(39)27-10-14-29(15-11-27)37-20-3-4-21-37/h1-15,18-23,32H,16-17H2,(H,34,38)(H,35,39)/b33-23+
• InChIKey: YUDIEXLXRZAHOQ-GZZLJNBRSA-N
• XLogP: 4.51
• TPSA: 92.45 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.61
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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 4-pyrrol-1-yl-N-[(E)-[3-[2-[2-(4-pyrrol-1-ylbenzoyl)hydrazinyl]ethyl]phenyl]methylideneamino]benzamide?

The IUPAC name of 4-pyrrol-1-yl-N-[(E)-[3-[2-[2-(4-pyrrol-1-ylbenzoyl)hydrazinyl]ethyl]phenyl]methylideneamino]benzamide (CID 172933397) is 4-pyrrol-1-yl-N-[(E)-[3-[2-[2-(4-pyrrol-1-ylbenzoyl)hydrazinyl]ethyl]phenyl]methylideneamino]benzamide.

What is the SMILES notation for 4-pyrrol-1-yl-N-[(E)-[3-[2-[2-(4-pyrrol-1-ylbenzoyl)hydrazinyl]ethyl]phenyl]methylideneamino]benzamide?

The canonical SMILES for 4-pyrrol-1-yl-N-[(E)-[3-[2-[2-(4-pyrrol-1-ylbenzoyl)hydrazinyl]ethyl]phenyl]methylideneamino]benzamide is O=C(N/N=C/c1cccc(CCNNC(=O)c2ccc(-n3cccc3)cc2)c1)c1ccc(-n2cccc2)cc1.

What is the InChIKey of 4-pyrrol-1-yl-N-[(E)-[3-[2-[2-(4-pyrrol-1-ylbenzoyl)hydrazinyl]ethyl]phenyl]methylideneamino]benzamide?

The InChIKey is YUDIEXLXRZAHOQ-GZZLJNBRSA-N. The full InChI is InChI=1S/C31H28N6O2/c38-30(26-8-12-28(13-9-26)36-18-1-2-19-36)34-32-17-16-24-6-5-7-25(22-24)23-33-35-31(39)27-10-14-29(15-11-27)37-20-3-4-21-37/h1-15,18-23,32H,16-17H2,(H,34,38)(H,35,39)/b33-23+.

What are the key properties of 4-pyrrol-1-yl-N-[(E)-[3-[2-[2-(4-pyrrol-1-ylbenzoyl)hydrazinyl]ethyl]phenyl]methylideneamino]benzamide?

4-pyrrol-1-yl-N-[(E)-[3-[2-[2-(4-pyrrol-1-ylbenzoyl)hydrazinyl]ethyl]phenyl]methylideneamino]benzamide has a molecular weight of 516.61 g/mol, XLogP of 4.51, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-pyrrol-1-yl-N-[(E)-[3-[2-[2-(4-pyrrol-1-ylbenzoyl)hydrazinyl]ethyl]phenyl]methylideneamino]benzamide is sourced from PubChem (CID 172933397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).