About 6-[2-[benzyl-[2-(4-fluoro-3-nitrophenyl)-2-hydroxyethyl]amino]ethoxy]-3-methoxyindazole-1-carboxylic acid
6-[2-[benzyl-[2-(4-fluoro-3-nitrophenyl)-2-hydroxyethyl]amino]ethoxy]-3-methoxyindazole-1-carboxylic acid (PubChem CID 66614871) has the molecular formula C26H25FN4O7
and a molecular weight of 524.51 g/mol. Its IUPAC name is 6-[2-[benzyl-[2-(4-fluoro-3-nitrophenyl)-2-hydroxyethyl]amino]ethoxy]-3-methoxyindazole-1-carboxylic acid.
Molecular Properties
| Compound Name | 6-[2-[benzyl-[2-(4-fluoro-3-nitrophenyl)-2-hydroxyethyl]amino]ethoxy]-3-methoxyindazole-1-carboxylic acid |
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| PubChem CID | 66614871 |
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| Molecular Formula | C26H25FN4O7 |
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| Molecular Weight | 524.51 g/mol |
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| Exact Mass | 524.17 |
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| IUPAC Name | 6-[2-[benzyl-[2-(4-fluoro-3-nitrophenyl)-2-hydroxyethyl]amino]ethoxy]-3-methoxyindazole-1-carboxylic acid |
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| SMILES | COc1nn(C(=O)O)c2cc(OCCN(Cc3ccccc3)CC(O)c3ccc(F)c([N+](=O)[O-])c3)ccc12 |
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| InChI | InChI=1S/C26H25FN4O7/c1-37-25-20-9-8-19(14-22(20)30(28-25)26(33)34)38-12-11-29(15-17-5-3-2-4-6-17)16-24(32)18-7-10-21(27)23(13-18)31(35)36/h2-10,13-14,24,32H,11-12,15-16H2,1H3,(H,33,34) |
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| InChIKey | VYAJIZBMRLXBFS-UHFFFAOYSA-N |
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| XLogP | 4.23 |
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| TPSA | 140.19 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 11 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 524.51 |
| LogP ≤ 5 | 4.23 |
| 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'} |
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Frequently Asked Questions
What is the IUPAC name of 6-[2-[benzyl-[2-(4-fluoro-3-nitrophenyl)-2-hydroxyethyl]amino]ethoxy]-3-methoxyindazole-1-carboxylic acid?
The IUPAC name of 6-[2-[benzyl-[2-(4-fluoro-3-nitrophenyl)-2-hydroxyethyl]amino]ethoxy]-3-methoxyindazole-1-carboxylic acid (CID 66614871) is 6-[2-[benzyl-[2-(4-fluoro-3-nitrophenyl)-2-hydroxyethyl]amino]ethoxy]-3-methoxyindazole-1-carboxylic acid.
What is the SMILES notation for 6-[2-[benzyl-[2-(4-fluoro-3-nitrophenyl)-2-hydroxyethyl]amino]ethoxy]-3-methoxyindazole-1-carboxylic acid?
The canonical SMILES for 6-[2-[benzyl-[2-(4-fluoro-3-nitrophenyl)-2-hydroxyethyl]amino]ethoxy]-3-methoxyindazole-1-carboxylic acid is COc1nn(C(=O)O)c2cc(OCCN(Cc3ccccc3)CC(O)c3ccc(F)c([N+](=O)[O-])c3)ccc12.
What is the InChIKey of 6-[2-[benzyl-[2-(4-fluoro-3-nitrophenyl)-2-hydroxyethyl]amino]ethoxy]-3-methoxyindazole-1-carboxylic acid?
The InChIKey is VYAJIZBMRLXBFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25FN4O7/c1-37-25-20-9-8-19(14-22(20)30(28-25)26(33)34)38-12-11-29(15-17-5-3-2-4-6-17)16-24(32)18-7-10-21(27)23(13-18)31(35)36/h2-10,13-14,24,32H,11-12,15-16H2,1H3,(H,33,34).
What are the key properties of 6-[2-[benzyl-[2-(4-fluoro-3-nitrophenyl)-2-hydroxyethyl]amino]ethoxy]-3-methoxyindazole-1-carboxylic acid?
6-[2-[benzyl-[2-(4-fluoro-3-nitrophenyl)-2-hydroxyethyl]amino]ethoxy]-3-methoxyindazole-1-carboxylic acid has a molecular weight of 524.51 g/mol, XLogP of 4.23, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[benzyl-[2-(4-fluoro-3-nitrophenyl)-2-hydroxyethyl]amino]ethoxy]-3-methoxyindazole-1-carboxylic acid is sourced from PubChem (CID 66614871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).