2-(4-bromophenyl)-N-[(Z)-[2,5-dimethyl-1-[4-(4-nitrophenyl)phenyl]pyrrol-3-yl]methylideneamino]acetamide

C27H23BrN4O3 — CID 19061405

About 2-(4-bromophenyl)-N-[(Z)-[2,5-dimethyl-1-[4-(4-nitrophenyl)phenyl]pyrrol-3-yl]methylideneamino]acetamide

2-(4-bromophenyl)-N-[(Z)-[2,5-dimethyl-1-[4-(4-nitrophenyl)phenyl]pyrrol-3-yl]methylideneamino]acetamide (PubChem CID 19061405) has the molecular formula C27H23BrN4O3 and a molecular weight of 531.41 g/mol. Its IUPAC name is 2-(4-bromophenyl)-N-[(Z)-[2,5-dimethyl-1-[4-(4-nitrophenyl)phenyl]pyrrol-3-yl]methylideneamino]acetamide.

Molecular Properties

• Compound Name: 2-(4-bromophenyl)-N-[(Z)-[2,5-dimethyl-1-[4-(4-nitrophenyl)phenyl]pyrrol-3-yl]methylideneamino]acetamide
• PubChem CID: 19061405
• Molecular Formula: C27H23BrN4O3
• Molecular Weight: 531.41 g/mol
• Exact Mass: 530.10
• IUPAC Name: 2-(4-bromophenyl)-N-[(Z)-[2,5-dimethyl-1-[4-(4-nitrophenyl)phenyl]pyrrol-3-yl]methylideneamino]acetamide
• SMILES: Cc1cc(/C=N\NC(=O)Cc2ccc(Br)cc2)c(C)n1-c1ccc(-c2ccc([N+](=O)[O-])cc2)cc1
• InChI: InChI=1S/C27H23BrN4O3/c1-18-15-23(17-29-30-27(33)16-20-3-9-24(28)10-4-20)19(2)31(18)25-11-5-21(6-12-25)22-7-13-26(14-8-22)32(34)35/h3-15,17H,16H2,1-2H3,(H,30,33)/b29-17-
• InChIKey: UWBWHAPVYCTHAN-RHANQZHGSA-N
• XLogP: 6.12
• TPSA: 89.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.41
LogP ≤ 5	6.12
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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)-N-[(Z)-[2,5-dimethyl-1-[4-(4-nitrophenyl)phenyl]pyrrol-3-yl]methylideneamino]acetamide?

The IUPAC name of 2-(4-bromophenyl)-N-[(Z)-[2,5-dimethyl-1-[4-(4-nitrophenyl)phenyl]pyrrol-3-yl]methylideneamino]acetamide (CID 19061405) is 2-(4-bromophenyl)-N-[(Z)-[2,5-dimethyl-1-[4-(4-nitrophenyl)phenyl]pyrrol-3-yl]methylideneamino]acetamide.

What is the SMILES notation for 2-(4-bromophenyl)-N-[(Z)-[2,5-dimethyl-1-[4-(4-nitrophenyl)phenyl]pyrrol-3-yl]methylideneamino]acetamide?

The canonical SMILES for 2-(4-bromophenyl)-N-[(Z)-[2,5-dimethyl-1-[4-(4-nitrophenyl)phenyl]pyrrol-3-yl]methylideneamino]acetamide is Cc1cc(/C=N\NC(=O)Cc2ccc(Br)cc2)c(C)n1-c1ccc(-c2ccc([N+](=O)[O-])cc2)cc1.

What is the InChIKey of 2-(4-bromophenyl)-N-[(Z)-[2,5-dimethyl-1-[4-(4-nitrophenyl)phenyl]pyrrol-3-yl]methylideneamino]acetamide?

The InChIKey is UWBWHAPVYCTHAN-RHANQZHGSA-N. The full InChI is InChI=1S/C27H23BrN4O3/c1-18-15-23(17-29-30-27(33)16-20-3-9-24(28)10-4-20)19(2)31(18)25-11-5-21(6-12-25)22-7-13-26(14-8-22)32(34)35/h3-15,17H,16H2,1-2H3,(H,30,33)/b29-17-.

What are the key properties of 2-(4-bromophenyl)-N-[(Z)-[2,5-dimethyl-1-[4-(4-nitrophenyl)phenyl]pyrrol-3-yl]methylideneamino]acetamide?

2-(4-bromophenyl)-N-[(Z)-[2,5-dimethyl-1-[4-(4-nitrophenyl)phenyl]pyrrol-3-yl]methylideneamino]acetamide has a molecular weight of 531.41 g/mol, XLogP of 6.12, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-bromophenyl)-N-[(Z)-[2,5-dimethyl-1-[4-(4-nitrophenyl)phenyl]pyrrol-3-yl]methylideneamino]acetamide is sourced from PubChem (CID 19061405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).