ethyl 1-benzyl-2-[3-(3-nitrophenyl)prop-2-enoylamino]pyrrolo[3,2-b]quinoxaline-3-carboxylate

C29H23N5O5 — CID 3726757

About ethyl 1-benzyl-2-[3-(3-nitrophenyl)prop-2-enoylamino]pyrrolo[3,2-b]quinoxaline-3-carboxylate

ethyl 1-benzyl-2-[3-(3-nitrophenyl)prop-2-enoylamino]pyrrolo[3,2-b]quinoxaline-3-carboxylate (PubChem CID 3726757) has the molecular formula C29H23N5O5 and a molecular weight of 521.53 g/mol. Its IUPAC name is ethyl 1-benzyl-2-[3-(3-nitrophenyl)prop-2-enoylamino]pyrrolo[3,2-b]quinoxaline-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 1-benzyl-2-[3-(3-nitrophenyl)prop-2-enoylamino]pyrrolo[3,2-b]quinoxaline-3-carboxylate
• PubChem CID: 3726757
• Molecular Formula: C29H23N5O5
• Molecular Weight: 521.53 g/mol
• Exact Mass: 521.17
• IUPAC Name: ethyl 1-benzyl-2-[3-(3-nitrophenyl)prop-2-enoylamino]pyrrolo[3,2-b]quinoxaline-3-carboxylate
• SMILES: CCOC(=O)c1c(NC(=O)C=Cc2cccc([N+](=O)[O-])c2)n(Cc2ccccc2)c2nc3ccccc3nc12
• InChI: InChI=1S/C29H23N5O5/c1-2-39-29(36)25-26-28(31-23-14-7-6-13-22(23)30-26)33(18-20-9-4-3-5-10-20)27(25)32-24(35)16-15-19-11-8-12-21(17-19)34(37)38/h3-17H,2,18H2,1H3,(H,32,35)
• InChIKey: FGKCEQYCSRVBAQ-UHFFFAOYSA-N
• XLogP: 5.37
• TPSA: 129.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.53
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'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 ethyl 1-benzyl-2-[3-(3-nitrophenyl)prop-2-enoylamino]pyrrolo[3,2-b]quinoxaline-3-carboxylate?

The IUPAC name of ethyl 1-benzyl-2-[3-(3-nitrophenyl)prop-2-enoylamino]pyrrolo[3,2-b]quinoxaline-3-carboxylate (CID 3726757) is ethyl 1-benzyl-2-[3-(3-nitrophenyl)prop-2-enoylamino]pyrrolo[3,2-b]quinoxaline-3-carboxylate.

What is the SMILES notation for ethyl 1-benzyl-2-[3-(3-nitrophenyl)prop-2-enoylamino]pyrrolo[3,2-b]quinoxaline-3-carboxylate?

The canonical SMILES for ethyl 1-benzyl-2-[3-(3-nitrophenyl)prop-2-enoylamino]pyrrolo[3,2-b]quinoxaline-3-carboxylate is CCOC(=O)c1c(NC(=O)C=Cc2cccc([N+](=O)[O-])c2)n(Cc2ccccc2)c2nc3ccccc3nc12.

What is the InChIKey of ethyl 1-benzyl-2-[3-(3-nitrophenyl)prop-2-enoylamino]pyrrolo[3,2-b]quinoxaline-3-carboxylate?

The InChIKey is FGKCEQYCSRVBAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23N5O5/c1-2-39-29(36)25-26-28(31-23-14-7-6-13-22(23)30-26)33(18-20-9-4-3-5-10-20)27(25)32-24(35)16-15-19-11-8-12-21(17-19)34(37)38/h3-17H,2,18H2,1H3,(H,32,35).

What are the key properties of ethyl 1-benzyl-2-[3-(3-nitrophenyl)prop-2-enoylamino]pyrrolo[3,2-b]quinoxaline-3-carboxylate?

ethyl 1-benzyl-2-[3-(3-nitrophenyl)prop-2-enoylamino]pyrrolo[3,2-b]quinoxaline-3-carboxylate has a molecular weight of 521.53 g/mol, XLogP of 5.37, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 1-benzyl-2-[3-(3-nitrophenyl)prop-2-enoylamino]pyrrolo[3,2-b]quinoxaline-3-carboxylate is sourced from PubChem (CID 3726757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).