4-methyl-N-[2-[4-(4-methylphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-3-nitro-N-propan-2-ylbenzamide

C31H30N4O4 — CID 42659571

About 4-methyl-N-[2-[4-(4-methylphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-3-nitro-N-propan-2-ylbenzamide

4-methyl-N-[2-[4-(4-methylphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-3-nitro-N-propan-2-ylbenzamide (PubChem CID 42659571) has the molecular formula C31H30N4O4 and a molecular weight of 522.61 g/mol. Its IUPAC name is 4-methyl-N-[2-[4-(4-methylphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-3-nitro-N-propan-2-ylbenzamide.

Molecular Properties

• Compound Name: 4-methyl-N-[2-[4-(4-methylphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-3-nitro-N-propan-2-ylbenzamide
• PubChem CID: 42659571
• Molecular Formula: C31H30N4O4
• Molecular Weight: 522.61 g/mol
• Exact Mass: 522.23
• IUPAC Name: 4-methyl-N-[2-[4-(4-methylphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-3-nitro-N-propan-2-ylbenzamide
• SMILES: Cc1ccc(C2c3cccn3-c3ccccc3N2C(=O)CN(C(=O)c2ccc(C)c([N+](=O)[O-])c2)C(C)C)cc1
• InChI: InChI=1S/C31H30N4O4/c1-20(2)33(31(37)24-16-13-22(4)28(18-24)35(38)39)19-29(36)34-26-9-6-5-8-25(26)32-17-7-10-27(32)30(34)23-14-11-21(3)12-15-23/h5-18,20,30H,19H2,1-4H3
• InChIKey: NXSWSONRZYJHPZ-UHFFFAOYSA-N
• XLogP: 5.99
• TPSA: 88.69 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.61
LogP ≤ 5	5.99
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-methyl-N-[2-[4-(4-methylphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-3-nitro-N-propan-2-ylbenzamide?

The IUPAC name of 4-methyl-N-[2-[4-(4-methylphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-3-nitro-N-propan-2-ylbenzamide (CID 42659571) is 4-methyl-N-[2-[4-(4-methylphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-3-nitro-N-propan-2-ylbenzamide.

What is the SMILES notation for 4-methyl-N-[2-[4-(4-methylphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-3-nitro-N-propan-2-ylbenzamide?

The canonical SMILES for 4-methyl-N-[2-[4-(4-methylphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-3-nitro-N-propan-2-ylbenzamide is Cc1ccc(C2c3cccn3-c3ccccc3N2C(=O)CN(C(=O)c2ccc(C)c([N+](=O)[O-])c2)C(C)C)cc1.

What is the InChIKey of 4-methyl-N-[2-[4-(4-methylphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-3-nitro-N-propan-2-ylbenzamide?

The InChIKey is NXSWSONRZYJHPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30N4O4/c1-20(2)33(31(37)24-16-13-22(4)28(18-24)35(38)39)19-29(36)34-26-9-6-5-8-25(26)32-17-7-10-27(32)30(34)23-14-11-21(3)12-15-23/h5-18,20,30H,19H2,1-4H3.

What are the key properties of 4-methyl-N-[2-[4-(4-methylphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-3-nitro-N-propan-2-ylbenzamide?

4-methyl-N-[2-[4-(4-methylphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-3-nitro-N-propan-2-ylbenzamide has a molecular weight of 522.61 g/mol, XLogP of 5.99, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-methyl-N-[2-[4-(4-methylphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-3-nitro-N-propan-2-ylbenzamide is sourced from PubChem (CID 42659571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).