4-(2,5-dimethylpyrrol-1-yl)-N-[(Z)-[1-[(3-methylphenyl)methyl]indol-3-yl]methylideneamino]benzamide

C30H28N4O — CID 126008005

About 4-(2,5-dimethylpyrrol-1-yl)-N-[(Z)-[1-[(3-methylphenyl)methyl]indol-3-yl]methylideneamino]benzamide

4-(2,5-dimethylpyrrol-1-yl)-N-[(Z)-[1-[(3-methylphenyl)methyl]indol-3-yl]methylideneamino]benzamide (PubChem CID 126008005) has the molecular formula C30H28N4O and a molecular weight of 460.58 g/mol. Its IUPAC name is 4-(2,5-dimethylpyrrol-1-yl)-N-[(Z)-[1-[(3-methylphenyl)methyl]indol-3-yl]methylideneamino]benzamide.

Molecular Properties

• Compound Name: 4-(2,5-dimethylpyrrol-1-yl)-N-[(Z)-[1-[(3-methylphenyl)methyl]indol-3-yl]methylideneamino]benzamide
• PubChem CID: 126008005
• Molecular Formula: C30H28N4O
• Molecular Weight: 460.58 g/mol
• Exact Mass: 460.23
• IUPAC Name: 4-(2,5-dimethylpyrrol-1-yl)-N-[(Z)-[1-[(3-methylphenyl)methyl]indol-3-yl]methylideneamino]benzamide
• SMILES: Cc1cccc(Cn2cc(/C=N\NC(=O)c3ccc(-n4c(C)ccc4C)cc3)c3ccccc32)c1
• InChI: InChI=1S/C30H28N4O/c1-21-7-6-8-24(17-21)19-33-20-26(28-9-4-5-10-29(28)33)18-31-32-30(35)25-13-15-27(16-14-25)34-22(2)11-12-23(34)3/h4-18,20H,19H2,1-3H3,(H,32,35)/b31-18-
• InChIKey: POKAFUSNTRAPCN-MNBJERMJSA-N
• XLogP: 6.17
• TPSA: 51.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	460.58
LogP ≤ 5	6.17
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 4-(2,5-dimethylpyrrol-1-yl)-N-[(Z)-[1-[(3-methylphenyl)methyl]indol-3-yl]methylideneamino]benzamide?

The IUPAC name of 4-(2,5-dimethylpyrrol-1-yl)-N-[(Z)-[1-[(3-methylphenyl)methyl]indol-3-yl]methylideneamino]benzamide (CID 126008005) is 4-(2,5-dimethylpyrrol-1-yl)-N-[(Z)-[1-[(3-methylphenyl)methyl]indol-3-yl]methylideneamino]benzamide.

What is the SMILES notation for 4-(2,5-dimethylpyrrol-1-yl)-N-[(Z)-[1-[(3-methylphenyl)methyl]indol-3-yl]methylideneamino]benzamide?

The canonical SMILES for 4-(2,5-dimethylpyrrol-1-yl)-N-[(Z)-[1-[(3-methylphenyl)methyl]indol-3-yl]methylideneamino]benzamide is Cc1cccc(Cn2cc(/C=N\NC(=O)c3ccc(-n4c(C)ccc4C)cc3)c3ccccc32)c1.

What is the InChIKey of 4-(2,5-dimethylpyrrol-1-yl)-N-[(Z)-[1-[(3-methylphenyl)methyl]indol-3-yl]methylideneamino]benzamide?

The InChIKey is POKAFUSNTRAPCN-MNBJERMJSA-N. The full InChI is InChI=1S/C30H28N4O/c1-21-7-6-8-24(17-21)19-33-20-26(28-9-4-5-10-29(28)33)18-31-32-30(35)25-13-15-27(16-14-25)34-22(2)11-12-23(34)3/h4-18,20H,19H2,1-3H3,(H,32,35)/b31-18-.

What are the key properties of 4-(2,5-dimethylpyrrol-1-yl)-N-[(Z)-[1-[(3-methylphenyl)methyl]indol-3-yl]methylideneamino]benzamide?

4-(2,5-dimethylpyrrol-1-yl)-N-[(Z)-[1-[(3-methylphenyl)methyl]indol-3-yl]methylideneamino]benzamide has a molecular weight of 460.58 g/mol, XLogP of 6.17, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2,5-dimethylpyrrol-1-yl)-N-[(Z)-[1-[(3-methylphenyl)methyl]indol-3-yl]methylideneamino]benzamide is sourced from PubChem (CID 126008005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).