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

C29H25ClN4O4 — CID 3479903

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

N-[2-[4-(3-chlorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-3-nitro-N-propan-2-ylbenzamide (PubChem CID 3479903) has the molecular formula C29H25ClN4O4 and a molecular weight of 529.00 g/mol. Its IUPAC name is N-[2-[4-(3-chlorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-3-nitro-N-propan-2-ylbenzamide.

Molecular Properties

• Compound Name: N-[2-[4-(3-chlorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-3-nitro-N-propan-2-ylbenzamide
• PubChem CID: 3479903
• Molecular Formula: C29H25ClN4O4
• Molecular Weight: 529.00 g/mol
• Exact Mass: 528.16
• IUPAC Name: N-[2-[4-(3-chlorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-3-nitro-N-propan-2-ylbenzamide
• SMILES: CC(C)N(CC(=O)N1c2ccccc2-n2cccc2C1c1cccc(Cl)c1)C(=O)c1cccc([N+](=O)[O-])c1
• InChI: InChI=1S/C29H25ClN4O4/c1-19(2)32(29(36)21-9-6-11-23(17-21)34(37)38)18-27(35)33-25-13-4-3-12-24(25)31-15-7-14-26(31)28(33)20-8-5-10-22(30)16-20/h3-17,19,28H,18H2,1-2H3
• InChIKey: XXQGFJAIQQHYCW-UHFFFAOYSA-N
• XLogP: 6.03
• 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	529.00
LogP ≤ 5	6.03
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-(3-chlorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-3-nitro-N-propan-2-ylbenzamide?

The IUPAC name of N-[2-[4-(3-chlorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-3-nitro-N-propan-2-ylbenzamide (CID 3479903) is N-[2-[4-(3-chlorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-3-nitro-N-propan-2-ylbenzamide.

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

The canonical SMILES for N-[2-[4-(3-chlorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-3-nitro-N-propan-2-ylbenzamide is CC(C)N(CC(=O)N1c2ccccc2-n2cccc2C1c1cccc(Cl)c1)C(=O)c1cccc([N+](=O)[O-])c1.

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

The InChIKey is XXQGFJAIQQHYCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25ClN4O4/c1-19(2)32(29(36)21-9-6-11-23(17-21)34(37)38)18-27(35)33-25-13-4-3-12-24(25)31-15-7-14-26(31)28(33)20-8-5-10-22(30)16-20/h3-17,19,28H,18H2,1-2H3.

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

N-[2-[4-(3-chlorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-3-nitro-N-propan-2-ylbenzamide has a molecular weight of 529.00 g/mol, XLogP of 6.03, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[4-(3-chlorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-3-nitro-N-propan-2-ylbenzamide is sourced from PubChem (CID 3479903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).