About 2-hydroxy-N-[5-[[2-[(3-hydroxyphenyl)methylamino]-3,4-dioxocyclobuten-1-yl]amino]-1H-indazol-3-yl]-2-phenylacetamide
2-hydroxy-N-[5-[[2-[(3-hydroxyphenyl)methylamino]-3,4-dioxocyclobuten-1-yl]amino]-1H-indazol-3-yl]-2-phenylacetamide (PubChem CID 11951472) has the molecular formula C26H21N5O5
and a molecular weight of 483.48 g/mol. Its IUPAC name is 2-hydroxy-N-[5-[[2-[(3-hydroxyphenyl)methylamino]-3,4-dioxocyclobuten-1-yl]amino]-1H-indazol-3-yl]-2-phenylacetamide.
Molecular Properties
| Compound Name | 2-hydroxy-N-[5-[[2-[(3-hydroxyphenyl)methylamino]-3,4-dioxocyclobuten-1-yl]amino]-1H-indazol-3-yl]-2-phenylacetamide |
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| PubChem CID | 11951472 |
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| Molecular Formula | C26H21N5O5 |
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| Molecular Weight | 483.48 g/mol |
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| Exact Mass | 483.15 |
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| IUPAC Name | 2-hydroxy-N-[5-[[2-[(3-hydroxyphenyl)methylamino]-3,4-dioxocyclobuten-1-yl]amino]-1H-indazol-3-yl]-2-phenylacetamide |
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| SMILES | O=C(Nc1n[nH]c2ccc(Nc3c(NCc4cccc(O)c4)c(=O)c3=O)cc12)C(O)c1ccccc1 |
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| InChI | InChI=1S/C26H21N5O5/c32-17-8-4-5-14(11-17)13-27-20-21(24(35)23(20)34)28-16-9-10-19-18(12-16)25(31-30-19)29-26(36)22(33)15-6-2-1-3-7-15/h1-12,22,27-28,32-33H,13H2,(H2,29,30,31,36) |
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| InChIKey | JVZVWPYICXWGCO-UHFFFAOYSA-N |
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| XLogP | 2.89 |
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| TPSA | 156.44 Ų |
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| H-Bond Donors | 6 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 8 |
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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 | 483.48 |
| LogP ≤ 5 | 2.89 |
| H-Bond Donors ≤ 5 | 6 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'diketo_group', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-hydroxy-N-[5-[[2-[(3-hydroxyphenyl)methylamino]-3,4-dioxocyclobuten-1-yl]amino]-1H-indazol-3-yl]-2-phenylacetamide?
The IUPAC name of 2-hydroxy-N-[5-[[2-[(3-hydroxyphenyl)methylamino]-3,4-dioxocyclobuten-1-yl]amino]-1H-indazol-3-yl]-2-phenylacetamide (CID 11951472) is 2-hydroxy-N-[5-[[2-[(3-hydroxyphenyl)methylamino]-3,4-dioxocyclobuten-1-yl]amino]-1H-indazol-3-yl]-2-phenylacetamide.
What is the SMILES notation for 2-hydroxy-N-[5-[[2-[(3-hydroxyphenyl)methylamino]-3,4-dioxocyclobuten-1-yl]amino]-1H-indazol-3-yl]-2-phenylacetamide?
The canonical SMILES for 2-hydroxy-N-[5-[[2-[(3-hydroxyphenyl)methylamino]-3,4-dioxocyclobuten-1-yl]amino]-1H-indazol-3-yl]-2-phenylacetamide is O=C(Nc1n[nH]c2ccc(Nc3c(NCc4cccc(O)c4)c(=O)c3=O)cc12)C(O)c1ccccc1.
What is the InChIKey of 2-hydroxy-N-[5-[[2-[(3-hydroxyphenyl)methylamino]-3,4-dioxocyclobuten-1-yl]amino]-1H-indazol-3-yl]-2-phenylacetamide?
The InChIKey is JVZVWPYICXWGCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21N5O5/c32-17-8-4-5-14(11-17)13-27-20-21(24(35)23(20)34)28-16-9-10-19-18(12-16)25(31-30-19)29-26(36)22(33)15-6-2-1-3-7-15/h1-12,22,27-28,32-33H,13H2,(H2,29,30,31,36).
What are the key properties of 2-hydroxy-N-[5-[[2-[(3-hydroxyphenyl)methylamino]-3,4-dioxocyclobuten-1-yl]amino]-1H-indazol-3-yl]-2-phenylacetamide?
2-hydroxy-N-[5-[[2-[(3-hydroxyphenyl)methylamino]-3,4-dioxocyclobuten-1-yl]amino]-1H-indazol-3-yl]-2-phenylacetamide has a molecular weight of 483.48 g/mol, XLogP of 2.89, 8 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-N-[5-[[2-[(3-hydroxyphenyl)methylamino]-3,4-dioxocyclobuten-1-yl]amino]-1H-indazol-3-yl]-2-phenylacetamide is sourced from PubChem (CID 11951472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).