2-chloro-N-cyclopropyl-N-[2-[4-(3-methylphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-4-nitrobenzamide

C30H25ClN4O4 — CID 5097941

About 2-chloro-N-cyclopropyl-N-[2-[4-(3-methylphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-4-nitrobenzamide

2-chloro-N-cyclopropyl-N-[2-[4-(3-methylphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-4-nitrobenzamide (PubChem CID 5097941) has the molecular formula C30H25ClN4O4 and a molecular weight of 541.01 g/mol. Its IUPAC name is 2-chloro-N-cyclopropyl-N-[2-[4-(3-methylphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-4-nitrobenzamide.

Molecular Properties

• Compound Name: 2-chloro-N-cyclopropyl-N-[2-[4-(3-methylphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-4-nitrobenzamide
• PubChem CID: 5097941
• Molecular Formula: C30H25ClN4O4
• Molecular Weight: 541.01 g/mol
• Exact Mass: 540.16
• IUPAC Name: 2-chloro-N-cyclopropyl-N-[2-[4-(3-methylphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-4-nitrobenzamide
• SMILES: Cc1cccc(C2c3cccn3-c3ccccc3N2C(=O)CN(C(=O)c2ccc([N+](=O)[O-])cc2Cl)C2CC2)c1
• InChI: InChI=1S/C30H25ClN4O4/c1-19-6-4-7-20(16-19)29-27-10-5-15-32(27)25-8-2-3-9-26(25)34(29)28(36)18-33(21-11-12-21)30(37)23-14-13-22(35(38)39)17-24(23)31/h2-10,13-17,21,29H,11-12,18H2,1H3
• InChIKey: GMTHAZJWLMIGOS-UHFFFAOYSA-N
• XLogP: 6.09
• 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	541.01
LogP ≤ 5	6.09
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 2-chloro-N-cyclopropyl-N-[2-[4-(3-methylphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-4-nitrobenzamide?

The IUPAC name of 2-chloro-N-cyclopropyl-N-[2-[4-(3-methylphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-4-nitrobenzamide (CID 5097941) is 2-chloro-N-cyclopropyl-N-[2-[4-(3-methylphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-4-nitrobenzamide.

What is the SMILES notation for 2-chloro-N-cyclopropyl-N-[2-[4-(3-methylphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-4-nitrobenzamide?

The canonical SMILES for 2-chloro-N-cyclopropyl-N-[2-[4-(3-methylphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-4-nitrobenzamide is Cc1cccc(C2c3cccn3-c3ccccc3N2C(=O)CN(C(=O)c2ccc([N+](=O)[O-])cc2Cl)C2CC2)c1.

What is the InChIKey of 2-chloro-N-cyclopropyl-N-[2-[4-(3-methylphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-4-nitrobenzamide?

The InChIKey is GMTHAZJWLMIGOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25ClN4O4/c1-19-6-4-7-20(16-19)29-27-10-5-15-32(27)25-8-2-3-9-26(25)34(29)28(36)18-33(21-11-12-21)30(37)23-14-13-22(35(38)39)17-24(23)31/h2-10,13-17,21,29H,11-12,18H2,1H3.

What are the key properties of 2-chloro-N-cyclopropyl-N-[2-[4-(3-methylphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-4-nitrobenzamide?

2-chloro-N-cyclopropyl-N-[2-[4-(3-methylphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-4-nitrobenzamide has a molecular weight of 541.01 g/mol, XLogP of 6.09, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-N-cyclopropyl-N-[2-[4-(3-methylphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-4-nitrobenzamide is sourced from PubChem (CID 5097941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).