N-[2-[4-(4-methylphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-4-nitro-N-propan-2-ylbenzamide

C30H28N4O4 — CID 42752166

About N-[2-[4-(4-methylphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-4-nitro-N-propan-2-ylbenzamide

N-[2-[4-(4-methylphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-4-nitro-N-propan-2-ylbenzamide (PubChem CID 42752166) has the molecular formula C30H28N4O4 and a molecular weight of 508.58 g/mol. Its IUPAC name is N-[2-[4-(4-methylphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-4-nitro-N-propan-2-ylbenzamide.

Molecular Properties

• Compound Name: N-[2-[4-(4-methylphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-4-nitro-N-propan-2-ylbenzamide
• PubChem CID: 42752166
• Molecular Formula: C30H28N4O4
• Molecular Weight: 508.58 g/mol
• Exact Mass: 508.21
• IUPAC Name: N-[2-[4-(4-methylphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-4-nitro-N-propan-2-ylbenzamide
• SMILES: Cc1ccc(C2c3cccn3-c3ccccc3N2C(=O)CN(C(=O)c2ccc([N+](=O)[O-])cc2)C(C)C)cc1
• InChI: InChI=1S/C30H28N4O4/c1-20(2)32(30(36)23-14-16-24(17-15-23)34(37)38)19-28(35)33-26-8-5-4-7-25(26)31-18-6-9-27(31)29(33)22-12-10-21(3)11-13-22/h4-18,20,29H,19H2,1-3H3
• InChIKey: ZIANUHDINPNKSH-UHFFFAOYSA-N
• XLogP: 5.68
• 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	508.58
LogP ≤ 5	5.68
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 N-[2-[4-(4-methylphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-4-nitro-N-propan-2-ylbenzamide?

The IUPAC name of N-[2-[4-(4-methylphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-4-nitro-N-propan-2-ylbenzamide (CID 42752166) is N-[2-[4-(4-methylphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-4-nitro-N-propan-2-ylbenzamide.

What is the SMILES notation for N-[2-[4-(4-methylphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-4-nitro-N-propan-2-ylbenzamide?

The canonical SMILES for N-[2-[4-(4-methylphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-4-nitro-N-propan-2-ylbenzamide is Cc1ccc(C2c3cccn3-c3ccccc3N2C(=O)CN(C(=O)c2ccc([N+](=O)[O-])cc2)C(C)C)cc1.

What is the InChIKey of N-[2-[4-(4-methylphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-4-nitro-N-propan-2-ylbenzamide?

The InChIKey is ZIANUHDINPNKSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28N4O4/c1-20(2)32(30(36)23-14-16-24(17-15-23)34(37)38)19-28(35)33-26-8-5-4-7-25(26)31-18-6-9-27(31)29(33)22-12-10-21(3)11-13-22/h4-18,20,29H,19H2,1-3H3.

What are the key properties of N-[2-[4-(4-methylphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-4-nitro-N-propan-2-ylbenzamide?

N-[2-[4-(4-methylphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-4-nitro-N-propan-2-ylbenzamide has a molecular weight of 508.58 g/mol, XLogP of 5.68, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[4-(4-methylphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-4-nitro-N-propan-2-ylbenzamide is sourced from PubChem (CID 42752166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).