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

C30H26N4O5 — CID 5008164

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

N-cyclopropyl-N-[2-[4-(4-methoxyphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-4-nitrobenzamide (PubChem CID 5008164) has the molecular formula C30H26N4O5 and a molecular weight of 522.56 g/mol. Its IUPAC name is N-cyclopropyl-N-[2-[4-(4-methoxyphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-4-nitrobenzamide.

Molecular Properties

• Compound Name: N-cyclopropyl-N-[2-[4-(4-methoxyphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-4-nitrobenzamide
• PubChem CID: 5008164
• Molecular Formula: C30H26N4O5
• Molecular Weight: 522.56 g/mol
• Exact Mass: 522.19
• IUPAC Name: N-cyclopropyl-N-[2-[4-(4-methoxyphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-4-nitrobenzamide
• SMILES: COc1ccc(C2c3cccn3-c3ccccc3N2C(=O)CN(C(=O)c2ccc([N+](=O)[O-])cc2)C2CC2)cc1
• InChI: InChI=1S/C30H26N4O5/c1-39-24-16-10-20(11-17-24)29-27-7-4-18-31(27)25-5-2-3-6-26(25)33(29)28(35)19-32(22-14-15-22)30(36)21-8-12-23(13-9-21)34(37)38/h2-13,16-18,22,29H,14-15,19H2,1H3
• InChIKey: XXNHXSZTJAPHCP-UHFFFAOYSA-N
• XLogP: 5.13
• TPSA: 97.92 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.56
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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-cyclopropyl-N-[2-[4-(4-methoxyphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-4-nitrobenzamide?

The IUPAC name of N-cyclopropyl-N-[2-[4-(4-methoxyphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-4-nitrobenzamide (CID 5008164) is N-cyclopropyl-N-[2-[4-(4-methoxyphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-4-nitrobenzamide.

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

The canonical SMILES for N-cyclopropyl-N-[2-[4-(4-methoxyphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-4-nitrobenzamide is COc1ccc(C2c3cccn3-c3ccccc3N2C(=O)CN(C(=O)c2ccc([N+](=O)[O-])cc2)C2CC2)cc1.

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

The InChIKey is XXNHXSZTJAPHCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26N4O5/c1-39-24-16-10-20(11-17-24)29-27-7-4-18-31(27)25-5-2-3-6-26(25)33(29)28(35)19-32(22-14-15-22)30(36)21-8-12-23(13-9-21)34(37)38/h2-13,16-18,22,29H,14-15,19H2,1H3.

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

N-cyclopropyl-N-[2-[4-(4-methoxyphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-4-nitrobenzamide has a molecular weight of 522.56 g/mol, XLogP of 5.13, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyclopropyl-N-[2-[4-(4-methoxyphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-4-nitrobenzamide is sourced from PubChem (CID 5008164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).