About 3-[2-[5-[5-[[cyclohexyl(hydroxy)methyl]amino]-3-pyridinyl]-1H-indazol-3-yl]-1H-indol-4-yl]-5-fluorophenol
3-[2-[5-[5-[[cyclohexyl(hydroxy)methyl]amino]-3-pyridinyl]-1H-indazol-3-yl]-1H-indol-4-yl]-5-fluorophenol (PubChem CID 137308967) has the molecular formula C33H30FN5O2
and a molecular weight of 547.63 g/mol. Its IUPAC name is 3-[2-[5-[5-[[cyclohexyl(hydroxy)methyl]amino]-3-pyridinyl]-1H-indazol-3-yl]-1H-indol-4-yl]-5-fluorophenol.
Molecular Properties
| Compound Name | 3-[2-[5-[5-[[cyclohexyl(hydroxy)methyl]amino]-3-pyridinyl]-1H-indazol-3-yl]-1H-indol-4-yl]-5-fluorophenol |
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| PubChem CID | 137308967 |
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| Molecular Formula | C33H30FN5O2 |
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| Molecular Weight | 547.63 g/mol |
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| Exact Mass | 547.24 |
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| IUPAC Name | 3-[2-[5-[5-[[cyclohexyl(hydroxy)methyl]amino]-3-pyridinyl]-1H-indazol-3-yl]-1H-indol-4-yl]-5-fluorophenol |
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| SMILES | Oc1cc(F)cc(-c2cccc3[nH]c(-c4n[nH]c5ccc(-c6cncc(NC(O)C7CCCCC7)c6)cc45)cc23)c1 |
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| InChI | InChI=1S/C33H30FN5O2/c34-23-11-21(13-25(40)15-23)26-7-4-8-29-27(26)16-31(37-29)32-28-14-20(9-10-30(28)38-39-32)22-12-24(18-35-17-22)36-33(41)19-5-2-1-3-6-19/h4,7-19,33,36-37,40-41H,1-3,5-6H2,(H,38,39) |
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| InChIKey | JMIBZIZZOXSARS-UHFFFAOYSA-N |
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| XLogP | 7.60 |
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| TPSA | 109.85 Ų |
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| H-Bond Donors | 5 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 41 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 547.63 |
| LogP ≤ 5 | 7.60 |
| H-Bond Donors ≤ 5 | 5 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 3-[2-[5-[5-[[cyclohexyl(hydroxy)methyl]amino]-3-pyridinyl]-1H-indazol-3-yl]-1H-indol-4-yl]-5-fluorophenol?
The IUPAC name of 3-[2-[5-[5-[[cyclohexyl(hydroxy)methyl]amino]-3-pyridinyl]-1H-indazol-3-yl]-1H-indol-4-yl]-5-fluorophenol (CID 137308967) is 3-[2-[5-[5-[[cyclohexyl(hydroxy)methyl]amino]-3-pyridinyl]-1H-indazol-3-yl]-1H-indol-4-yl]-5-fluorophenol.
What is the SMILES notation for 3-[2-[5-[5-[[cyclohexyl(hydroxy)methyl]amino]-3-pyridinyl]-1H-indazol-3-yl]-1H-indol-4-yl]-5-fluorophenol?
The canonical SMILES for 3-[2-[5-[5-[[cyclohexyl(hydroxy)methyl]amino]-3-pyridinyl]-1H-indazol-3-yl]-1H-indol-4-yl]-5-fluorophenol is Oc1cc(F)cc(-c2cccc3[nH]c(-c4n[nH]c5ccc(-c6cncc(NC(O)C7CCCCC7)c6)cc45)cc23)c1.
What is the InChIKey of 3-[2-[5-[5-[[cyclohexyl(hydroxy)methyl]amino]-3-pyridinyl]-1H-indazol-3-yl]-1H-indol-4-yl]-5-fluorophenol?
The InChIKey is JMIBZIZZOXSARS-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30FN5O2/c34-23-11-21(13-25(40)15-23)26-7-4-8-29-27(26)16-31(37-29)32-28-14-20(9-10-30(28)38-39-32)22-12-24(18-35-17-22)36-33(41)19-5-2-1-3-6-19/h4,7-19,33,36-37,40-41H,1-3,5-6H2,(H,38,39).
What are the key properties of 3-[2-[5-[5-[[cyclohexyl(hydroxy)methyl]amino]-3-pyridinyl]-1H-indazol-3-yl]-1H-indol-4-yl]-5-fluorophenol?
3-[2-[5-[5-[[cyclohexyl(hydroxy)methyl]amino]-3-pyridinyl]-1H-indazol-3-yl]-1H-indol-4-yl]-5-fluorophenol has a molecular weight of 547.63 g/mol, XLogP of 7.60, 6 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[5-[5-[[cyclohexyl(hydroxy)methyl]amino]-3-pyridinyl]-1H-indazol-3-yl]-1H-indol-4-yl]-5-fluorophenol is sourced from PubChem (CID 137308967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).