About 2-[[2-[(1R)-2,2-dimethylcyclopropyl]-3-[[2-fluoro-4-(6-methoxy-3-pyridinyl)phenyl]methyl]-3H-indol-6-yl]oxymethyl]quinoline
2-[[2-[(1R)-2,2-dimethylcyclopropyl]-3-[[2-fluoro-4-(6-methoxy-3-pyridinyl)phenyl]methyl]-3H-indol-6-yl]oxymethyl]quinoline (PubChem CID 129252433) has the molecular formula C36H32FN3O2
and a molecular weight of 557.67 g/mol. Its IUPAC name is 2-[[2-[(1R)-2,2-dimethylcyclopropyl]-3-[[2-fluoro-4-(6-methoxy-3-pyridinyl)phenyl]methyl]-3H-indol-6-yl]oxymethyl]quinoline.
Molecular Properties
| Compound Name | 2-[[2-[(1R)-2,2-dimethylcyclopropyl]-3-[[2-fluoro-4-(6-methoxy-3-pyridinyl)phenyl]methyl]-3H-indol-6-yl]oxymethyl]quinoline |
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| PubChem CID | 129252433 |
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| Molecular Formula | C36H32FN3O2 |
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| Molecular Weight | 557.67 g/mol |
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| Exact Mass | 557.25 |
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| IUPAC Name | 2-[[2-[(1R)-2,2-dimethylcyclopropyl]-3-[[2-fluoro-4-(6-methoxy-3-pyridinyl)phenyl]methyl]-3H-indol-6-yl]oxymethyl]quinoline |
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| SMILES | COc1ccc(-c2ccc(CC3C([C@@H]4CC4(C)C)=Nc4cc(OCc5ccc6ccccc6n5)ccc43)c(F)c2)cn1 |
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| InChI | InChI=1S/C36H32FN3O2/c1-36(2)19-30(36)35-29(16-24-9-8-23(17-31(24)37)25-11-15-34(41-3)38-20-25)28-14-13-27(18-33(28)40-35)42-21-26-12-10-22-6-4-5-7-32(22)39-26/h4-15,17-18,20,29-30H,16,19,21H2,1-3H3/t29?,30-/m0/s1 |
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| InChIKey | VAMYDJJPAMWQIO-ZSXSBBPPSA-N |
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| XLogP | 8.48 |
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| TPSA | 56.60 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 42 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 557.67 |
| LogP ≤ 5 | 8.48 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 5 |
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Frequently Asked Questions
What is the IUPAC name of 2-[[2-[(1R)-2,2-dimethylcyclopropyl]-3-[[2-fluoro-4-(6-methoxy-3-pyridinyl)phenyl]methyl]-3H-indol-6-yl]oxymethyl]quinoline?
The IUPAC name of 2-[[2-[(1R)-2,2-dimethylcyclopropyl]-3-[[2-fluoro-4-(6-methoxy-3-pyridinyl)phenyl]methyl]-3H-indol-6-yl]oxymethyl]quinoline (CID 129252433) is 2-[[2-[(1R)-2,2-dimethylcyclopropyl]-3-[[2-fluoro-4-(6-methoxy-3-pyridinyl)phenyl]methyl]-3H-indol-6-yl]oxymethyl]quinoline.
What is the SMILES notation for 2-[[2-[(1R)-2,2-dimethylcyclopropyl]-3-[[2-fluoro-4-(6-methoxy-3-pyridinyl)phenyl]methyl]-3H-indol-6-yl]oxymethyl]quinoline?
The canonical SMILES for 2-[[2-[(1R)-2,2-dimethylcyclopropyl]-3-[[2-fluoro-4-(6-methoxy-3-pyridinyl)phenyl]methyl]-3H-indol-6-yl]oxymethyl]quinoline is COc1ccc(-c2ccc(CC3C([C@@H]4CC4(C)C)=Nc4cc(OCc5ccc6ccccc6n5)ccc43)c(F)c2)cn1.
What is the InChIKey of 2-[[2-[(1R)-2,2-dimethylcyclopropyl]-3-[[2-fluoro-4-(6-methoxy-3-pyridinyl)phenyl]methyl]-3H-indol-6-yl]oxymethyl]quinoline?
The InChIKey is VAMYDJJPAMWQIO-ZSXSBBPPSA-N. The full InChI is InChI=1S/C36H32FN3O2/c1-36(2)19-30(36)35-29(16-24-9-8-23(17-31(24)37)25-11-15-34(41-3)38-20-25)28-14-13-27(18-33(28)40-35)42-21-26-12-10-22-6-4-5-7-32(22)39-26/h4-15,17-18,20,29-30H,16,19,21H2,1-3H3/t29?,30-/m0/s1.
What are the key properties of 2-[[2-[(1R)-2,2-dimethylcyclopropyl]-3-[[2-fluoro-4-(6-methoxy-3-pyridinyl)phenyl]methyl]-3H-indol-6-yl]oxymethyl]quinoline?
2-[[2-[(1R)-2,2-dimethylcyclopropyl]-3-[[2-fluoro-4-(6-methoxy-3-pyridinyl)phenyl]methyl]-3H-indol-6-yl]oxymethyl]quinoline has a molecular weight of 557.67 g/mol, XLogP of 8.48, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(1R)-2,2-dimethylcyclopropyl]-3-[[2-fluoro-4-(6-methoxy-3-pyridinyl)phenyl]methyl]-3H-indol-6-yl]oxymethyl]quinoline is sourced from PubChem (CID 129252433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).