About 7-[(3-fluorophenyl)methoxy]-9-[(3-fluorophenyl)methyl]-2-[(4-fluorophenyl)methyl]-1-methylpyrido[3,4-b]indol-2-ium bromide
7-[(3-fluorophenyl)methoxy]-9-[(3-fluorophenyl)methyl]-2-[(4-fluorophenyl)methyl]-1-methylpyrido[3,4-b]indol-2-ium bromide (PubChem CID 54766739) has the molecular formula C33H26BrF3N2O
and a molecular weight of 603.48 g/mol. Its IUPAC name is 7-[(3-fluorophenyl)methoxy]-9-[(3-fluorophenyl)methyl]-2-[(4-fluorophenyl)methyl]-1-methylpyrido[3,4-b]indol-2-ium bromide.
Molecular Properties
| Compound Name | 7-[(3-fluorophenyl)methoxy]-9-[(3-fluorophenyl)methyl]-2-[(4-fluorophenyl)methyl]-1-methylpyrido[3,4-b]indol-2-ium bromide |
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| PubChem CID | 54766739 |
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| Molecular Formula | C33H26BrF3N2O |
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| Molecular Weight | 603.48 g/mol |
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| Exact Mass | 602.12 |
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| IUPAC Name | 7-[(3-fluorophenyl)methoxy]-9-[(3-fluorophenyl)methyl]-2-[(4-fluorophenyl)methyl]-1-methylpyrido[3,4-b]indol-2-ium bromide |
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| SMILES | Cc1c2c(cc[n+]1Cc1ccc(F)cc1)c1ccc(OCc3cccc(F)c3)cc1n2Cc1cccc(F)c1.[Br-] |
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| InChI | InChI=1S/C33H26F3N2O.BrH/c1-22-33-31(14-15-37(22)19-23-8-10-26(34)11-9-23)30-13-12-29(39-21-25-5-3-7-28(36)17-25)18-32(30)38(33)20-24-4-2-6-27(35)16-24;/h2-18H,19-21H2,1H3;1H/q+1;/p-1 |
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| InChIKey | URPMXKMVEZFGEM-UHFFFAOYSA-M |
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| XLogP | 4.49 |
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| TPSA | 18.04 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 2 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 40 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 603.48 |
| LogP ≤ 5 | 4.49 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 2 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 7-[(3-fluorophenyl)methoxy]-9-[(3-fluorophenyl)methyl]-2-[(4-fluorophenyl)methyl]-1-methylpyrido[3,4-b]indol-2-ium bromide?
The IUPAC name of 7-[(3-fluorophenyl)methoxy]-9-[(3-fluorophenyl)methyl]-2-[(4-fluorophenyl)methyl]-1-methylpyrido[3,4-b]indol-2-ium bromide (CID 54766739) is 7-[(3-fluorophenyl)methoxy]-9-[(3-fluorophenyl)methyl]-2-[(4-fluorophenyl)methyl]-1-methylpyrido[3,4-b]indol-2-ium bromide.
What is the SMILES notation for 7-[(3-fluorophenyl)methoxy]-9-[(3-fluorophenyl)methyl]-2-[(4-fluorophenyl)methyl]-1-methylpyrido[3,4-b]indol-2-ium bromide?
The canonical SMILES for 7-[(3-fluorophenyl)methoxy]-9-[(3-fluorophenyl)methyl]-2-[(4-fluorophenyl)methyl]-1-methylpyrido[3,4-b]indol-2-ium bromide is Cc1c2c(cc[n+]1Cc1ccc(F)cc1)c1ccc(OCc3cccc(F)c3)cc1n2Cc1cccc(F)c1.[Br-].
What is the InChIKey of 7-[(3-fluorophenyl)methoxy]-9-[(3-fluorophenyl)methyl]-2-[(4-fluorophenyl)methyl]-1-methylpyrido[3,4-b]indol-2-ium bromide?
The InChIKey is URPMXKMVEZFGEM-UHFFFAOYSA-M. The full InChI is InChI=1S/C33H26F3N2O.BrH/c1-22-33-31(14-15-37(22)19-23-8-10-26(34)11-9-23)30-13-12-29(39-21-25-5-3-7-28(36)17-25)18-32(30)38(33)20-24-4-2-6-27(35)16-24;/h2-18H,19-21H2,1H3;1H/q+1;/p-1.
What are the key properties of 7-[(3-fluorophenyl)methoxy]-9-[(3-fluorophenyl)methyl]-2-[(4-fluorophenyl)methyl]-1-methylpyrido[3,4-b]indol-2-ium bromide?
7-[(3-fluorophenyl)methoxy]-9-[(3-fluorophenyl)methyl]-2-[(4-fluorophenyl)methyl]-1-methylpyrido[3,4-b]indol-2-ium bromide has a molecular weight of 603.48 g/mol, XLogP of 4.49, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3-fluorophenyl)methoxy]-9-[(3-fluorophenyl)methyl]-2-[(4-fluorophenyl)methyl]-1-methylpyrido[3,4-b]indol-2-ium bromide is sourced from PubChem (CID 54766739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).