About methyl 4-[(E)-[2-amino-3-[(4-fluorophenyl)methylcarbamoyl]pyrrolo[3,2-b]quinoxalin-1-yl]iminomethyl]benzoate
methyl 4-[(E)-[2-amino-3-[(4-fluorophenyl)methylcarbamoyl]pyrrolo[3,2-b]quinoxalin-1-yl]iminomethyl]benzoate (PubChem CID 6880900) has the molecular formula C27H21FN6O3
and a molecular weight of 496.50 g/mol. Its IUPAC name is methyl 4-[(E)-[2-amino-3-[(4-fluorophenyl)methylcarbamoyl]pyrrolo[3,2-b]quinoxalin-1-yl]iminomethyl]benzoate.
Molecular Properties
| Compound Name | methyl 4-[(E)-[2-amino-3-[(4-fluorophenyl)methylcarbamoyl]pyrrolo[3,2-b]quinoxalin-1-yl]iminomethyl]benzoate |
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| PubChem CID | 6880900 |
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| Molecular Formula | C27H21FN6O3 |
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| Molecular Weight | 496.50 g/mol |
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| Exact Mass | 496.17 |
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| IUPAC Name | methyl 4-[(E)-[2-amino-3-[(4-fluorophenyl)methylcarbamoyl]pyrrolo[3,2-b]quinoxalin-1-yl]iminomethyl]benzoate |
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| SMILES | COC(=O)c1ccc(/C=N/n2c(N)c(C(=O)NCc3ccc(F)cc3)c3nc4ccccc4nc32)cc1 |
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| InChI | InChI=1S/C27H21FN6O3/c1-37-27(36)18-10-6-17(7-11-18)15-31-34-24(29)22(26(35)30-14-16-8-12-19(28)13-9-16)23-25(34)33-21-5-3-2-4-20(21)32-23/h2-13,15H,14,29H2,1H3,(H,30,35)/b31-15+ |
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| InChIKey | VTWHATYVOMXUFA-IBBHUPRXSA-N |
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| XLogP | 3.90 |
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| TPSA | 124.49 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 37 |
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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 | 496.50 |
| LogP ≤ 5 | 3.90 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of methyl 4-[(E)-[2-amino-3-[(4-fluorophenyl)methylcarbamoyl]pyrrolo[3,2-b]quinoxalin-1-yl]iminomethyl]benzoate?
The IUPAC name of methyl 4-[(E)-[2-amino-3-[(4-fluorophenyl)methylcarbamoyl]pyrrolo[3,2-b]quinoxalin-1-yl]iminomethyl]benzoate (CID 6880900) is methyl 4-[(E)-[2-amino-3-[(4-fluorophenyl)methylcarbamoyl]pyrrolo[3,2-b]quinoxalin-1-yl]iminomethyl]benzoate.
What is the SMILES notation for methyl 4-[(E)-[2-amino-3-[(4-fluorophenyl)methylcarbamoyl]pyrrolo[3,2-b]quinoxalin-1-yl]iminomethyl]benzoate?
The canonical SMILES for methyl 4-[(E)-[2-amino-3-[(4-fluorophenyl)methylcarbamoyl]pyrrolo[3,2-b]quinoxalin-1-yl]iminomethyl]benzoate is COC(=O)c1ccc(/C=N/n2c(N)c(C(=O)NCc3ccc(F)cc3)c3nc4ccccc4nc32)cc1.
What is the InChIKey of methyl 4-[(E)-[2-amino-3-[(4-fluorophenyl)methylcarbamoyl]pyrrolo[3,2-b]quinoxalin-1-yl]iminomethyl]benzoate?
The InChIKey is VTWHATYVOMXUFA-IBBHUPRXSA-N. The full InChI is InChI=1S/C27H21FN6O3/c1-37-27(36)18-10-6-17(7-11-18)15-31-34-24(29)22(26(35)30-14-16-8-12-19(28)13-9-16)23-25(34)33-21-5-3-2-4-20(21)32-23/h2-13,15H,14,29H2,1H3,(H,30,35)/b31-15+.
What are the key properties of methyl 4-[(E)-[2-amino-3-[(4-fluorophenyl)methylcarbamoyl]pyrrolo[3,2-b]quinoxalin-1-yl]iminomethyl]benzoate?
methyl 4-[(E)-[2-amino-3-[(4-fluorophenyl)methylcarbamoyl]pyrrolo[3,2-b]quinoxalin-1-yl]iminomethyl]benzoate has a molecular weight of 496.50 g/mol, XLogP of 3.90, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(E)-[2-amino-3-[(4-fluorophenyl)methylcarbamoyl]pyrrolo[3,2-b]quinoxalin-1-yl]iminomethyl]benzoate is sourced from PubChem (CID 6880900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).