About 2-[3-[5-bromo-3-[4-(1H-indol-3-yl)-2,5-dioxopyrrol-3-yl]indol-1-yl]propyl]-1-nitroguanidine
2-[3-[5-bromo-3-[4-(1H-indol-3-yl)-2,5-dioxopyrrol-3-yl]indol-1-yl]propyl]-1-nitroguanidine (PubChem CID 22409989) has the molecular formula C24H20BrN7O4
and a molecular weight of 550.37 g/mol. Its IUPAC name is 2-[3-[5-bromo-3-[4-(1H-indol-3-yl)-2,5-dioxopyrrol-3-yl]indol-1-yl]propyl]-1-nitroguanidine.
Molecular Properties
| Compound Name | 2-[3-[5-bromo-3-[4-(1H-indol-3-yl)-2,5-dioxopyrrol-3-yl]indol-1-yl]propyl]-1-nitroguanidine |
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| PubChem CID | 22409989 |
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| Molecular Formula | C24H20BrN7O4 |
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| Molecular Weight | 550.37 g/mol |
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| Exact Mass | 549.08 |
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| IUPAC Name | 2-[3-[5-bromo-3-[4-(1H-indol-3-yl)-2,5-dioxopyrrol-3-yl]indol-1-yl]propyl]-1-nitroguanidine |
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| SMILES | N/C(=N\CCCn1cc(C2=C(c3c[nH]c4ccccc34)C(=O)NC2=O)c2cc(Br)ccc21)N[N+](=O)[O-] |
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| InChI | InChI=1S/C24H20BrN7O4/c25-13-6-7-19-15(10-13)17(12-31(19)9-3-8-27-24(26)30-32(35)36)21-20(22(33)29-23(21)34)16-11-28-18-5-2-1-4-14(16)18/h1-2,4-7,10-12,28H,3,8-9H2,(H3,26,27,30)(H,29,33,34) |
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| InChIKey | ROSJWTPAAQRFSB-UHFFFAOYSA-N |
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| XLogP | 2.94 |
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| TPSA | 160.44 Ų |
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| H-Bond Donors | 4 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 550.37 |
| LogP ≤ 5 | 2.94 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'N-nitroso', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-[3-[5-bromo-3-[4-(1H-indol-3-yl)-2,5-dioxopyrrol-3-yl]indol-1-yl]propyl]-1-nitroguanidine?
The IUPAC name of 2-[3-[5-bromo-3-[4-(1H-indol-3-yl)-2,5-dioxopyrrol-3-yl]indol-1-yl]propyl]-1-nitroguanidine (CID 22409989) is 2-[3-[5-bromo-3-[4-(1H-indol-3-yl)-2,5-dioxopyrrol-3-yl]indol-1-yl]propyl]-1-nitroguanidine.
What is the SMILES notation for 2-[3-[5-bromo-3-[4-(1H-indol-3-yl)-2,5-dioxopyrrol-3-yl]indol-1-yl]propyl]-1-nitroguanidine?
The canonical SMILES for 2-[3-[5-bromo-3-[4-(1H-indol-3-yl)-2,5-dioxopyrrol-3-yl]indol-1-yl]propyl]-1-nitroguanidine is N/C(=N\CCCn1cc(C2=C(c3c[nH]c4ccccc34)C(=O)NC2=O)c2cc(Br)ccc21)N[N+](=O)[O-].
What is the InChIKey of 2-[3-[5-bromo-3-[4-(1H-indol-3-yl)-2,5-dioxopyrrol-3-yl]indol-1-yl]propyl]-1-nitroguanidine?
The InChIKey is ROSJWTPAAQRFSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20BrN7O4/c25-13-6-7-19-15(10-13)17(12-31(19)9-3-8-27-24(26)30-32(35)36)21-20(22(33)29-23(21)34)16-11-28-18-5-2-1-4-14(16)18/h1-2,4-7,10-12,28H,3,8-9H2,(H3,26,27,30)(H,29,33,34).
What are the key properties of 2-[3-[5-bromo-3-[4-(1H-indol-3-yl)-2,5-dioxopyrrol-3-yl]indol-1-yl]propyl]-1-nitroguanidine?
2-[3-[5-bromo-3-[4-(1H-indol-3-yl)-2,5-dioxopyrrol-3-yl]indol-1-yl]propyl]-1-nitroguanidine has a molecular weight of 550.37 g/mol, XLogP of 2.94, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[5-bromo-3-[4-(1H-indol-3-yl)-2,5-dioxopyrrol-3-yl]indol-1-yl]propyl]-1-nitroguanidine is sourced from PubChem (CID 22409989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).