4-(7-methyl-2,3-dihydropyrrolo[2,3-b]quinolin-1-yl)-N-(2-nitrophenyl)benzamide

C25H20N4O3 — CID 18859076

About 4-(7-methyl-2,3-dihydropyrrolo[2,3-b]quinolin-1-yl)-N-(2-nitrophenyl)benzamide

4-(7-methyl-2,3-dihydropyrrolo[2,3-b]quinolin-1-yl)-N-(2-nitrophenyl)benzamide (PubChem CID 18859076) has the molecular formula C25H20N4O3 and a molecular weight of 424.46 g/mol. Its IUPAC name is 4-(7-methyl-2,3-dihydropyrrolo[2,3-b]quinolin-1-yl)-N-(2-nitrophenyl)benzamide.

Molecular Properties

• Compound Name: 4-(7-methyl-2,3-dihydropyrrolo[2,3-b]quinolin-1-yl)-N-(2-nitrophenyl)benzamide
• PubChem CID: 18859076
• Molecular Formula: C25H20N4O3
• Molecular Weight: 424.46 g/mol
• Exact Mass: 424.15
• IUPAC Name: 4-(7-methyl-2,3-dihydropyrrolo[2,3-b]quinolin-1-yl)-N-(2-nitrophenyl)benzamide
• SMILES: Cc1ccc2cc3c(nc2c1)N(c1ccc(C(=O)Nc2ccccc2[N+](=O)[O-])cc1)CC3
• InChI: InChI=1S/C25H20N4O3/c1-16-6-7-18-15-19-12-13-28(24(19)26-22(18)14-16)20-10-8-17(9-11-20)25(30)27-21-4-2-3-5-23(21)29(31)32/h2-11,14-15H,12-13H2,1H3,(H,27,30)
• InChIKey: LVWOFKLAKRRBBD-UHFFFAOYSA-N
• XLogP: 5.40
• TPSA: 88.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	424.46
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'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 4-(7-methyl-2,3-dihydropyrrolo[2,3-b]quinolin-1-yl)-N-(2-nitrophenyl)benzamide?

The IUPAC name of 4-(7-methyl-2,3-dihydropyrrolo[2,3-b]quinolin-1-yl)-N-(2-nitrophenyl)benzamide (CID 18859076) is 4-(7-methyl-2,3-dihydropyrrolo[2,3-b]quinolin-1-yl)-N-(2-nitrophenyl)benzamide.

What is the SMILES notation for 4-(7-methyl-2,3-dihydropyrrolo[2,3-b]quinolin-1-yl)-N-(2-nitrophenyl)benzamide?

The canonical SMILES for 4-(7-methyl-2,3-dihydropyrrolo[2,3-b]quinolin-1-yl)-N-(2-nitrophenyl)benzamide is Cc1ccc2cc3c(nc2c1)N(c1ccc(C(=O)Nc2ccccc2[N+](=O)[O-])cc1)CC3.

What is the InChIKey of 4-(7-methyl-2,3-dihydropyrrolo[2,3-b]quinolin-1-yl)-N-(2-nitrophenyl)benzamide?

The InChIKey is LVWOFKLAKRRBBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N4O3/c1-16-6-7-18-15-19-12-13-28(24(19)26-22(18)14-16)20-10-8-17(9-11-20)25(30)27-21-4-2-3-5-23(21)29(31)32/h2-11,14-15H,12-13H2,1H3,(H,27,30).

What are the key properties of 4-(7-methyl-2,3-dihydropyrrolo[2,3-b]quinolin-1-yl)-N-(2-nitrophenyl)benzamide?

4-(7-methyl-2,3-dihydropyrrolo[2,3-b]quinolin-1-yl)-N-(2-nitrophenyl)benzamide has a molecular weight of 424.46 g/mol, XLogP of 5.40, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(7-methyl-2,3-dihydropyrrolo[2,3-b]quinolin-1-yl)-N-(2-nitrophenyl)benzamide is sourced from PubChem (CID 18859076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).