About [6-(6-bromo-4-ethoxyindazol-1-yl)-2-pyridinyl]methanol;6-bromo-4-ethoxy-1H-isoindole;(6-bromo-2-pyridinyl)methanol
[6-(6-bromo-4-ethoxyindazol-1-yl)-2-pyridinyl]methanol;6-bromo-4-ethoxy-1H-isoindole;(6-bromo-2-pyridinyl)methanol (PubChem CID 159499191) has the molecular formula C31H30Br3N5O4
and a molecular weight of 776.32 g/mol. Its IUPAC name is [6-(6-bromo-4-ethoxyindazol-1-yl)-2-pyridinyl]methanol;6-bromo-4-ethoxy-1H-isoindole;(6-bromo-2-pyridinyl)methanol.
Molecular Properties
| Compound Name | [6-(6-bromo-4-ethoxyindazol-1-yl)-2-pyridinyl]methanol;6-bromo-4-ethoxy-1H-isoindole;(6-bromo-2-pyridinyl)methanol |
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| PubChem CID | 159499191 |
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| Molecular Formula | C31H30Br3N5O4 |
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| Molecular Weight | 776.32 g/mol |
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| Exact Mass | 772.98 |
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| IUPAC Name | [6-(6-bromo-4-ethoxyindazol-1-yl)-2-pyridinyl]methanol;6-bromo-4-ethoxy-1H-isoindole;(6-bromo-2-pyridinyl)methanol |
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| SMILES | CCOc1cc(Br)cc2c1C=NC2.CCOc1cc(Br)cc2c1cnn2-c1cccc(CO)n1.OCc1cccc(Br)n1 |
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| InChI | InChI=1S/C15H14BrN3O2.C10H10BrNO.C6H6BrNO/c1-2-21-14-7-10(16)6-13-12(14)8-17-19(13)15-5-3-4-11(9-20)18-15;1-2-13-10-4-8(11)3-7-5-12-6-9(7)10;7-6-3-1-2-5(4-9)8-6/h3-8,20H,2,9H2,1H3;3-4,6H,2,5H2,1H3;1-3,9H,4H2 |
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| InChIKey | LZEAALZXAIWALU-UHFFFAOYSA-N |
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| XLogP | 7.19 |
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| TPSA | 114.88 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 43 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 776.32 |
| LogP ≤ 5 | 7.19 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 9 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [6-(6-bromo-4-ethoxyindazol-1-yl)-2-pyridinyl]methanol;6-bromo-4-ethoxy-1H-isoindole;(6-bromo-2-pyridinyl)methanol?
The IUPAC name of [6-(6-bromo-4-ethoxyindazol-1-yl)-2-pyridinyl]methanol;6-bromo-4-ethoxy-1H-isoindole;(6-bromo-2-pyridinyl)methanol (CID 159499191) is [6-(6-bromo-4-ethoxyindazol-1-yl)-2-pyridinyl]methanol;6-bromo-4-ethoxy-1H-isoindole;(6-bromo-2-pyridinyl)methanol.
What is the SMILES notation for [6-(6-bromo-4-ethoxyindazol-1-yl)-2-pyridinyl]methanol;6-bromo-4-ethoxy-1H-isoindole;(6-bromo-2-pyridinyl)methanol?
The canonical SMILES for [6-(6-bromo-4-ethoxyindazol-1-yl)-2-pyridinyl]methanol;6-bromo-4-ethoxy-1H-isoindole;(6-bromo-2-pyridinyl)methanol is CCOc1cc(Br)cc2c1C=NC2.CCOc1cc(Br)cc2c1cnn2-c1cccc(CO)n1.OCc1cccc(Br)n1.
What is the InChIKey of [6-(6-bromo-4-ethoxyindazol-1-yl)-2-pyridinyl]methanol;6-bromo-4-ethoxy-1H-isoindole;(6-bromo-2-pyridinyl)methanol?
The InChIKey is LZEAALZXAIWALU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrN3O2.C10H10BrNO.C6H6BrNO/c1-2-21-14-7-10(16)6-13-12(14)8-17-19(13)15-5-3-4-11(9-20)18-15;1-2-13-10-4-8(11)3-7-5-12-6-9(7)10;7-6-3-1-2-5(4-9)8-6/h3-8,20H,2,9H2,1H3;3-4,6H,2,5H2,1H3;1-3,9H,4H2.
What are the key properties of [6-(6-bromo-4-ethoxyindazol-1-yl)-2-pyridinyl]methanol;6-bromo-4-ethoxy-1H-isoindole;(6-bromo-2-pyridinyl)methanol?
[6-(6-bromo-4-ethoxyindazol-1-yl)-2-pyridinyl]methanol;6-bromo-4-ethoxy-1H-isoindole;(6-bromo-2-pyridinyl)methanol has a molecular weight of 776.32 g/mol, XLogP of 7.19, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(6-bromo-4-ethoxyindazol-1-yl)-2-pyridinyl]methanol;6-bromo-4-ethoxy-1H-isoindole;(6-bromo-2-pyridinyl)methanol is sourced from PubChem (CID 159499191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).