4-chloro-N-cyclopropyl-3-nitro-N-[2-oxo-2-(4-phenyl-4H-pyrrolo[1,2-a]quinoxalin-5-yl)ethyl]benzamide

C29H23ClN4O4 — CID 42753568

About 4-chloro-N-cyclopropyl-3-nitro-N-[2-oxo-2-(4-phenyl-4H-pyrrolo[1,2-a]quinoxalin-5-yl)ethyl]benzamide

4-chloro-N-cyclopropyl-3-nitro-N-[2-oxo-2-(4-phenyl-4H-pyrrolo[1,2-a]quinoxalin-5-yl)ethyl]benzamide (PubChem CID 42753568) has the molecular formula C29H23ClN4O4 and a molecular weight of 526.98 g/mol. Its IUPAC name is 4-chloro-N-cyclopropyl-3-nitro-N-[2-oxo-2-(4-phenyl-4H-pyrrolo[1,2-a]quinoxalin-5-yl)ethyl]benzamide.

Molecular Properties

• Compound Name: 4-chloro-N-cyclopropyl-3-nitro-N-[2-oxo-2-(4-phenyl-4H-pyrrolo[1,2-a]quinoxalin-5-yl)ethyl]benzamide
• PubChem CID: 42753568
• Molecular Formula: C29H23ClN4O4
• Molecular Weight: 526.98 g/mol
• Exact Mass: 526.14
• IUPAC Name: 4-chloro-N-cyclopropyl-3-nitro-N-[2-oxo-2-(4-phenyl-4H-pyrrolo[1,2-a]quinoxalin-5-yl)ethyl]benzamide
• SMILES: O=C(c1ccc(Cl)c([N+](=O)[O-])c1)N(CC(=O)N1c2ccccc2-n2cccc2C1c1ccccc1)C1CC1
• InChI: InChI=1S/C29H23ClN4O4/c30-22-15-12-20(17-26(22)34(37)38)29(36)32(21-13-14-21)18-27(35)33-24-10-5-4-9-23(24)31-16-6-11-25(31)28(33)19-7-2-1-3-8-19/h1-12,15-17,21,28H,13-14,18H2
• InChIKey: PAYROVCCRVHOFM-UHFFFAOYSA-N
• XLogP: 5.78
• TPSA: 88.69 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.98
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	0
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-chloro-N-cyclopropyl-3-nitro-N-[2-oxo-2-(4-phenyl-4H-pyrrolo[1,2-a]quinoxalin-5-yl)ethyl]benzamide?

The IUPAC name of 4-chloro-N-cyclopropyl-3-nitro-N-[2-oxo-2-(4-phenyl-4H-pyrrolo[1,2-a]quinoxalin-5-yl)ethyl]benzamide (CID 42753568) is 4-chloro-N-cyclopropyl-3-nitro-N-[2-oxo-2-(4-phenyl-4H-pyrrolo[1,2-a]quinoxalin-5-yl)ethyl]benzamide.

What is the SMILES notation for 4-chloro-N-cyclopropyl-3-nitro-N-[2-oxo-2-(4-phenyl-4H-pyrrolo[1,2-a]quinoxalin-5-yl)ethyl]benzamide?

The canonical SMILES for 4-chloro-N-cyclopropyl-3-nitro-N-[2-oxo-2-(4-phenyl-4H-pyrrolo[1,2-a]quinoxalin-5-yl)ethyl]benzamide is O=C(c1ccc(Cl)c([N+](=O)[O-])c1)N(CC(=O)N1c2ccccc2-n2cccc2C1c1ccccc1)C1CC1.

What is the InChIKey of 4-chloro-N-cyclopropyl-3-nitro-N-[2-oxo-2-(4-phenyl-4H-pyrrolo[1,2-a]quinoxalin-5-yl)ethyl]benzamide?

The InChIKey is PAYROVCCRVHOFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23ClN4O4/c30-22-15-12-20(17-26(22)34(37)38)29(36)32(21-13-14-21)18-27(35)33-24-10-5-4-9-23(24)31-16-6-11-25(31)28(33)19-7-2-1-3-8-19/h1-12,15-17,21,28H,13-14,18H2.

What are the key properties of 4-chloro-N-cyclopropyl-3-nitro-N-[2-oxo-2-(4-phenyl-4H-pyrrolo[1,2-a]quinoxalin-5-yl)ethyl]benzamide?

4-chloro-N-cyclopropyl-3-nitro-N-[2-oxo-2-(4-phenyl-4H-pyrrolo[1,2-a]quinoxalin-5-yl)ethyl]benzamide has a molecular weight of 526.98 g/mol, XLogP of 5.78, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-N-cyclopropyl-3-nitro-N-[2-oxo-2-(4-phenyl-4H-pyrrolo[1,2-a]quinoxalin-5-yl)ethyl]benzamide is sourced from PubChem (CID 42753568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).