About 7-[[1-[(E)-3-(4-fluorophenyl)prop-2-enyl]triazol-4-yl]methoxy]-9-[[1-[(E)-3-(4-fluorophenyl)prop-2-enyl]triazol-4-yl]methyl]-1-methylpyrido[3,4-b]indole
7-[[1-[(E)-3-(4-fluorophenyl)prop-2-enyl]triazol-4-yl]methoxy]-9-[[1-[(E)-3-(4-fluorophenyl)prop-2-enyl]triazol-4-yl]methyl]-1-methylpyrido[3,4-b]indole (PubChem CID 155557600) has the molecular formula C36H30F2N8O
and a molecular weight of 628.69 g/mol. Its IUPAC name is 7-[[1-[(E)-3-(4-fluorophenyl)prop-2-enyl]triazol-4-yl]methoxy]-9-[[1-[(E)-3-(4-fluorophenyl)prop-2-enyl]triazol-4-yl]methyl]-1-methylpyrido[3,4-b]indole.
Molecular Properties
| Compound Name | 7-[[1-[(E)-3-(4-fluorophenyl)prop-2-enyl]triazol-4-yl]methoxy]-9-[[1-[(E)-3-(4-fluorophenyl)prop-2-enyl]triazol-4-yl]methyl]-1-methylpyrido[3,4-b]indole |
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| PubChem CID | 155557600 |
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| Molecular Formula | C36H30F2N8O |
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| Molecular Weight | 628.69 g/mol |
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| Exact Mass | 628.25 |
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| IUPAC Name | 7-[[1-[(E)-3-(4-fluorophenyl)prop-2-enyl]triazol-4-yl]methoxy]-9-[[1-[(E)-3-(4-fluorophenyl)prop-2-enyl]triazol-4-yl]methyl]-1-methylpyrido[3,4-b]indole |
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| SMILES | Cc1nccc2c3ccc(OCc4cn(C/C=C/c5ccc(F)cc5)nn4)cc3n(Cc3cn(C/C=C/c4ccc(F)cc4)nn3)c12 |
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| InChI | InChI=1S/C36H30F2N8O/c1-25-36-34(16-17-39-25)33-15-14-32(47-24-31-22-45(43-41-31)19-3-5-27-8-12-29(38)13-9-27)20-35(33)46(36)23-30-21-44(42-40-30)18-2-4-26-6-10-28(37)11-7-26/h2-17,20-22H,18-19,23-24H2,1H3/b4-2+,5-3+ |
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| InChIKey | JMDRGNGTHYNOEP-ZUVMSYQZSA-N |
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| XLogP | 7.01 |
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| TPSA | 88.47 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 11 |
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| Heavy Atoms | 47 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 628.69 |
| LogP ≤ 5 | 7.01 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 9 |
Analyze 7-[[1-[(E)-3-(4-fluorophenyl)prop-2-enyl]triazol-4-yl]methoxy]-9-[[1-[(E)-3-(4-fluorophenyl)prop-2-enyl]triazol-4-yl]methyl]-1-methylpyrido[3,4-b]indole with MolForge
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Frequently Asked Questions
What is the IUPAC name of 7-[[1-[(E)-3-(4-fluorophenyl)prop-2-enyl]triazol-4-yl]methoxy]-9-[[1-[(E)-3-(4-fluorophenyl)prop-2-enyl]triazol-4-yl]methyl]-1-methylpyrido[3,4-b]indole?
The IUPAC name of 7-[[1-[(E)-3-(4-fluorophenyl)prop-2-enyl]triazol-4-yl]methoxy]-9-[[1-[(E)-3-(4-fluorophenyl)prop-2-enyl]triazol-4-yl]methyl]-1-methylpyrido[3,4-b]indole (CID 155557600) is 7-[[1-[(E)-3-(4-fluorophenyl)prop-2-enyl]triazol-4-yl]methoxy]-9-[[1-[(E)-3-(4-fluorophenyl)prop-2-enyl]triazol-4-yl]methyl]-1-methylpyrido[3,4-b]indole.
What is the SMILES notation for 7-[[1-[(E)-3-(4-fluorophenyl)prop-2-enyl]triazol-4-yl]methoxy]-9-[[1-[(E)-3-(4-fluorophenyl)prop-2-enyl]triazol-4-yl]methyl]-1-methylpyrido[3,4-b]indole?
The canonical SMILES for 7-[[1-[(E)-3-(4-fluorophenyl)prop-2-enyl]triazol-4-yl]methoxy]-9-[[1-[(E)-3-(4-fluorophenyl)prop-2-enyl]triazol-4-yl]methyl]-1-methylpyrido[3,4-b]indole is Cc1nccc2c3ccc(OCc4cn(C/C=C/c5ccc(F)cc5)nn4)cc3n(Cc3cn(C/C=C/c4ccc(F)cc4)nn3)c12.
What is the InChIKey of 7-[[1-[(E)-3-(4-fluorophenyl)prop-2-enyl]triazol-4-yl]methoxy]-9-[[1-[(E)-3-(4-fluorophenyl)prop-2-enyl]triazol-4-yl]methyl]-1-methylpyrido[3,4-b]indole?
The InChIKey is JMDRGNGTHYNOEP-ZUVMSYQZSA-N. The full InChI is InChI=1S/C36H30F2N8O/c1-25-36-34(16-17-39-25)33-15-14-32(47-24-31-22-45(43-41-31)19-3-5-27-8-12-29(38)13-9-27)20-35(33)46(36)23-30-21-44(42-40-30)18-2-4-26-6-10-28(37)11-7-26/h2-17,20-22H,18-19,23-24H2,1H3/b4-2+,5-3+.
What are the key properties of 7-[[1-[(E)-3-(4-fluorophenyl)prop-2-enyl]triazol-4-yl]methoxy]-9-[[1-[(E)-3-(4-fluorophenyl)prop-2-enyl]triazol-4-yl]methyl]-1-methylpyrido[3,4-b]indole?
7-[[1-[(E)-3-(4-fluorophenyl)prop-2-enyl]triazol-4-yl]methoxy]-9-[[1-[(E)-3-(4-fluorophenyl)prop-2-enyl]triazol-4-yl]methyl]-1-methylpyrido[3,4-b]indole has a molecular weight of 628.69 g/mol, XLogP of 7.01, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[1-[(E)-3-(4-fluorophenyl)prop-2-enyl]triazol-4-yl]methoxy]-9-[[1-[(E)-3-(4-fluorophenyl)prop-2-enyl]triazol-4-yl]methyl]-1-methylpyrido[3,4-b]indole is sourced from PubChem (CID 155557600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).