pentyl 2-[3-(3-nitrophenyl)prop-2-enoylamino]-1-phenylpyrrolo[3,2-b]quinoxaline-3-carboxylate

C31H27N5O5 — CID 3524707

About pentyl 2-[3-(3-nitrophenyl)prop-2-enoylamino]-1-phenylpyrrolo[3,2-b]quinoxaline-3-carboxylate

pentyl 2-[3-(3-nitrophenyl)prop-2-enoylamino]-1-phenylpyrrolo[3,2-b]quinoxaline-3-carboxylate (PubChem CID 3524707) has the molecular formula C31H27N5O5 and a molecular weight of 549.59 g/mol. Its IUPAC name is pentyl 2-[3-(3-nitrophenyl)prop-2-enoylamino]-1-phenylpyrrolo[3,2-b]quinoxaline-3-carboxylate.

Molecular Properties

• Compound Name: pentyl 2-[3-(3-nitrophenyl)prop-2-enoylamino]-1-phenylpyrrolo[3,2-b]quinoxaline-3-carboxylate
• PubChem CID: 3524707
• Molecular Formula: C31H27N5O5
• Molecular Weight: 549.59 g/mol
• Exact Mass: 549.20
• IUPAC Name: pentyl 2-[3-(3-nitrophenyl)prop-2-enoylamino]-1-phenylpyrrolo[3,2-b]quinoxaline-3-carboxylate
• SMILES: CCCCCOC(=O)c1c(NC(=O)C=Cc2cccc([N+](=O)[O-])c2)n(-c2ccccc2)c2nc3ccccc3nc12
• InChI: InChI=1S/C31H27N5O5/c1-2-3-9-19-41-31(38)27-28-30(33-25-16-8-7-15-24(25)32-28)35(22-12-5-4-6-13-22)29(27)34-26(37)18-17-21-11-10-14-23(20-21)36(39)40/h4-8,10-18,20H,2-3,9,19H2,1H3,(H,34,37)
• InChIKey: PWKBUEUHKGCCSO-UHFFFAOYSA-N
• XLogP: 6.48
• TPSA: 129.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.59
LogP ≤ 5	6.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

The IUPAC name of pentyl 2-[3-(3-nitrophenyl)prop-2-enoylamino]-1-phenylpyrrolo[3,2-b]quinoxaline-3-carboxylate (CID 3524707) is pentyl 2-[3-(3-nitrophenyl)prop-2-enoylamino]-1-phenylpyrrolo[3,2-b]quinoxaline-3-carboxylate.

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

The canonical SMILES for pentyl 2-[3-(3-nitrophenyl)prop-2-enoylamino]-1-phenylpyrrolo[3,2-b]quinoxaline-3-carboxylate is CCCCCOC(=O)c1c(NC(=O)C=Cc2cccc([N+](=O)[O-])c2)n(-c2ccccc2)c2nc3ccccc3nc12.

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

The InChIKey is PWKBUEUHKGCCSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27N5O5/c1-2-3-9-19-41-31(38)27-28-30(33-25-16-8-7-15-24(25)32-28)35(22-12-5-4-6-13-22)29(27)34-26(37)18-17-21-11-10-14-23(20-21)36(39)40/h4-8,10-18,20H,2-3,9,19H2,1H3,(H,34,37).

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

pentyl 2-[3-(3-nitrophenyl)prop-2-enoylamino]-1-phenylpyrrolo[3,2-b]quinoxaline-3-carboxylate has a molecular weight of 549.59 g/mol, XLogP of 6.48, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for pentyl 2-[3-(3-nitrophenyl)prop-2-enoylamino]-1-phenylpyrrolo[3,2-b]quinoxaline-3-carboxylate is sourced from PubChem (CID 3524707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).