About (2,5-dioxopyrrolidin-1-yl) 2-[[3-(3-ethoxy-2-nitro-3-oxopropyl)-1H-indol-4-yl]amino]-3-methylbutanoate
(2,5-dioxopyrrolidin-1-yl) 2-[[3-(3-ethoxy-2-nitro-3-oxopropyl)-1H-indol-4-yl]amino]-3-methylbutanoate (PubChem CID 11730426) has the molecular formula C22H26N4O8
and a molecular weight of 474.47 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 2-[[3-(3-ethoxy-2-nitro-3-oxopropyl)-1H-indol-4-yl]amino]-3-methylbutanoate.
Molecular Properties
| Compound Name | (2,5-dioxopyrrolidin-1-yl) 2-[[3-(3-ethoxy-2-nitro-3-oxopropyl)-1H-indol-4-yl]amino]-3-methylbutanoate |
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| PubChem CID | 11730426 |
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| Molecular Formula | C22H26N4O8 |
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| Molecular Weight | 474.47 g/mol |
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| Exact Mass | 474.18 |
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| IUPAC Name | (2,5-dioxopyrrolidin-1-yl) 2-[[3-(3-ethoxy-2-nitro-3-oxopropyl)-1H-indol-4-yl]amino]-3-methylbutanoate |
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| SMILES | CCOC(=O)C(Cc1c[nH]c2cccc(NC(C(=O)ON3C(=O)CCC3=O)C(C)C)c12)[N+](=O)[O-] |
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| InChI | InChI=1S/C22H26N4O8/c1-4-33-21(29)16(26(31)32)10-13-11-23-14-6-5-7-15(19(13)14)24-20(12(2)3)22(30)34-25-17(27)8-9-18(25)28/h5-7,11-12,16,20,23-24H,4,8-10H2,1-3H3 |
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| InChIKey | NWYYKBDKWBKIOY-UHFFFAOYSA-N |
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| XLogP | 1.96 |
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| TPSA | 160.94 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 34 |
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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 | 474.47 |
| LogP ≤ 5 | 1.96 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 9 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) 2-[[3-(3-ethoxy-2-nitro-3-oxopropyl)-1H-indol-4-yl]amino]-3-methylbutanoate?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 2-[[3-(3-ethoxy-2-nitro-3-oxopropyl)-1H-indol-4-yl]amino]-3-methylbutanoate (CID 11730426) is (2,5-dioxopyrrolidin-1-yl) 2-[[3-(3-ethoxy-2-nitro-3-oxopropyl)-1H-indol-4-yl]amino]-3-methylbutanoate.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 2-[[3-(3-ethoxy-2-nitro-3-oxopropyl)-1H-indol-4-yl]amino]-3-methylbutanoate?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 2-[[3-(3-ethoxy-2-nitro-3-oxopropyl)-1H-indol-4-yl]amino]-3-methylbutanoate is CCOC(=O)C(Cc1c[nH]c2cccc(NC(C(=O)ON3C(=O)CCC3=O)C(C)C)c12)[N+](=O)[O-].
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 2-[[3-(3-ethoxy-2-nitro-3-oxopropyl)-1H-indol-4-yl]amino]-3-methylbutanoate?
The InChIKey is NWYYKBDKWBKIOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O8/c1-4-33-21(29)16(26(31)32)10-13-11-23-14-6-5-7-15(19(13)14)24-20(12(2)3)22(30)34-25-17(27)8-9-18(25)28/h5-7,11-12,16,20,23-24H,4,8-10H2,1-3H3.
What are the key properties of (2,5-dioxopyrrolidin-1-yl) 2-[[3-(3-ethoxy-2-nitro-3-oxopropyl)-1H-indol-4-yl]amino]-3-methylbutanoate?
(2,5-dioxopyrrolidin-1-yl) 2-[[3-(3-ethoxy-2-nitro-3-oxopropyl)-1H-indol-4-yl]amino]-3-methylbutanoate has a molecular weight of 474.47 g/mol, XLogP of 1.96, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrolidin-1-yl) 2-[[3-(3-ethoxy-2-nitro-3-oxopropyl)-1H-indol-4-yl]amino]-3-methylbutanoate is sourced from PubChem (CID 11730426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).