About 2-amino-N-(4-methylphenyl)-1-[(E)-(3-nitrophenyl)methylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide
2-amino-N-(4-methylphenyl)-1-[(E)-(3-nitrophenyl)methylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide (PubChem CID 6868643) has the molecular formula C25H19N7O3
and a molecular weight of 465.47 g/mol. Its IUPAC name is 2-amino-N-(4-methylphenyl)-1-[(E)-(3-nitrophenyl)methylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide.
Molecular Properties
| Compound Name | 2-amino-N-(4-methylphenyl)-1-[(E)-(3-nitrophenyl)methylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide |
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| PubChem CID | 6868643 |
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| Molecular Formula | C25H19N7O3 |
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| Molecular Weight | 465.47 g/mol |
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| Exact Mass | 465.15 |
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| IUPAC Name | 2-amino-N-(4-methylphenyl)-1-[(E)-(3-nitrophenyl)methylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide |
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| SMILES | Cc1ccc(NC(=O)c2c(N)n(/N=C/c3cccc([N+](=O)[O-])c3)c3nc4ccccc4nc23)cc1 |
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| InChI | InChI=1S/C25H19N7O3/c1-15-9-11-17(12-10-15)28-25(33)21-22-24(30-20-8-3-2-7-19(20)29-22)31(23(21)26)27-14-16-5-4-6-18(13-16)32(34)35/h2-14H,26H2,1H3,(H,28,33)/b27-14+ |
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| InChIKey | RFYKJKBEMDZNPK-MZJWZYIUSA-N |
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| XLogP | 4.52 |
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| TPSA | 141.33 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 35 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 465.47 |
| LogP ≤ 5 | 4.52 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-amino-N-(4-methylphenyl)-1-[(E)-(3-nitrophenyl)methylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide?
The IUPAC name of 2-amino-N-(4-methylphenyl)-1-[(E)-(3-nitrophenyl)methylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide (CID 6868643) is 2-amino-N-(4-methylphenyl)-1-[(E)-(3-nitrophenyl)methylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide.
What is the SMILES notation for 2-amino-N-(4-methylphenyl)-1-[(E)-(3-nitrophenyl)methylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide?
The canonical SMILES for 2-amino-N-(4-methylphenyl)-1-[(E)-(3-nitrophenyl)methylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide is Cc1ccc(NC(=O)c2c(N)n(/N=C/c3cccc([N+](=O)[O-])c3)c3nc4ccccc4nc23)cc1.
What is the InChIKey of 2-amino-N-(4-methylphenyl)-1-[(E)-(3-nitrophenyl)methylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide?
The InChIKey is RFYKJKBEMDZNPK-MZJWZYIUSA-N. The full InChI is InChI=1S/C25H19N7O3/c1-15-9-11-17(12-10-15)28-25(33)21-22-24(30-20-8-3-2-7-19(20)29-22)31(23(21)26)27-14-16-5-4-6-18(13-16)32(34)35/h2-14H,26H2,1H3,(H,28,33)/b27-14+.
What are the key properties of 2-amino-N-(4-methylphenyl)-1-[(E)-(3-nitrophenyl)methylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide?
2-amino-N-(4-methylphenyl)-1-[(E)-(3-nitrophenyl)methylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide has a molecular weight of 465.47 g/mol, XLogP of 4.52, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-(4-methylphenyl)-1-[(E)-(3-nitrophenyl)methylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide is sourced from PubChem (CID 6868643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).