About 1-[[1-[(4-methoxyphenyl)methyl]triazol-4-yl]methyl]-3-[[1-[[1-[(4-methoxyphenyl)methyl]triazol-4-yl]methyl]indol-3-yl]-phenylmethyl]indole
1-[[1-[(4-methoxyphenyl)methyl]triazol-4-yl]methyl]-3-[[1-[[1-[(4-methoxyphenyl)methyl]triazol-4-yl]methyl]indol-3-yl]-phenylmethyl]indole (PubChem CID 44583472) has the molecular formula C45H40N8O2
and a molecular weight of 724.87 g/mol. Its IUPAC name is 1-[[1-[(4-methoxyphenyl)methyl]triazol-4-yl]methyl]-3-[[1-[[1-[(4-methoxyphenyl)methyl]triazol-4-yl]methyl]indol-3-yl]-phenylmethyl]indole.
Molecular Properties
| Compound Name | 1-[[1-[(4-methoxyphenyl)methyl]triazol-4-yl]methyl]-3-[[1-[[1-[(4-methoxyphenyl)methyl]triazol-4-yl]methyl]indol-3-yl]-phenylmethyl]indole |
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| PubChem CID | 44583472 |
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| Molecular Formula | C45H40N8O2 |
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| Molecular Weight | 724.87 g/mol |
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| Exact Mass | 724.33 |
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| IUPAC Name | 1-[[1-[(4-methoxyphenyl)methyl]triazol-4-yl]methyl]-3-[[1-[[1-[(4-methoxyphenyl)methyl]triazol-4-yl]methyl]indol-3-yl]-phenylmethyl]indole |
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| SMILES | COc1ccc(Cn2cc(Cn3cc(C(c4ccccc4)c4cn(Cc5cn(Cc6ccc(OC)cc6)nn5)c5ccccc45)c4ccccc43)nn2)cc1 |
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| InChI | InChI=1S/C45H40N8O2/c1-54-37-20-16-32(17-21-37)24-52-28-35(46-48-52)26-50-30-41(39-12-6-8-14-43(39)50)45(34-10-4-3-5-11-34)42-31-51(44-15-9-7-13-40(42)44)27-36-29-53(49-47-36)25-33-18-22-38(55-2)23-19-33/h3-23,28-31,45H,24-27H2,1-2H3 |
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| InChIKey | GOUSRKAADWVYQA-UHFFFAOYSA-N |
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| XLogP | 8.17 |
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| TPSA | 89.74 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 10 |
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| Rotatable Bonds | 13 |
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| Heavy Atoms | 55 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 724.87 |
| LogP ≤ 5 | 8.17 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 10 |
Analyze 1-[[1-[(4-methoxyphenyl)methyl]triazol-4-yl]methyl]-3-[[1-[[1-[(4-methoxyphenyl)methyl]triazol-4-yl]methyl]indol-3-yl]-phenylmethyl]indole with MolForge
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Frequently Asked Questions
What is the IUPAC name of 1-[[1-[(4-methoxyphenyl)methyl]triazol-4-yl]methyl]-3-[[1-[[1-[(4-methoxyphenyl)methyl]triazol-4-yl]methyl]indol-3-yl]-phenylmethyl]indole?
The IUPAC name of 1-[[1-[(4-methoxyphenyl)methyl]triazol-4-yl]methyl]-3-[[1-[[1-[(4-methoxyphenyl)methyl]triazol-4-yl]methyl]indol-3-yl]-phenylmethyl]indole (CID 44583472) is 1-[[1-[(4-methoxyphenyl)methyl]triazol-4-yl]methyl]-3-[[1-[[1-[(4-methoxyphenyl)methyl]triazol-4-yl]methyl]indol-3-yl]-phenylmethyl]indole.
What is the SMILES notation for 1-[[1-[(4-methoxyphenyl)methyl]triazol-4-yl]methyl]-3-[[1-[[1-[(4-methoxyphenyl)methyl]triazol-4-yl]methyl]indol-3-yl]-phenylmethyl]indole?
The canonical SMILES for 1-[[1-[(4-methoxyphenyl)methyl]triazol-4-yl]methyl]-3-[[1-[[1-[(4-methoxyphenyl)methyl]triazol-4-yl]methyl]indol-3-yl]-phenylmethyl]indole is COc1ccc(Cn2cc(Cn3cc(C(c4ccccc4)c4cn(Cc5cn(Cc6ccc(OC)cc6)nn5)c5ccccc45)c4ccccc43)nn2)cc1.
What is the InChIKey of 1-[[1-[(4-methoxyphenyl)methyl]triazol-4-yl]methyl]-3-[[1-[[1-[(4-methoxyphenyl)methyl]triazol-4-yl]methyl]indol-3-yl]-phenylmethyl]indole?
The InChIKey is GOUSRKAADWVYQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H40N8O2/c1-54-37-20-16-32(17-21-37)24-52-28-35(46-48-52)26-50-30-41(39-12-6-8-14-43(39)50)45(34-10-4-3-5-11-34)42-31-51(44-15-9-7-13-40(42)44)27-36-29-53(49-47-36)25-33-18-22-38(55-2)23-19-33/h3-23,28-31,45H,24-27H2,1-2H3.
What are the key properties of 1-[[1-[(4-methoxyphenyl)methyl]triazol-4-yl]methyl]-3-[[1-[[1-[(4-methoxyphenyl)methyl]triazol-4-yl]methyl]indol-3-yl]-phenylmethyl]indole?
1-[[1-[(4-methoxyphenyl)methyl]triazol-4-yl]methyl]-3-[[1-[[1-[(4-methoxyphenyl)methyl]triazol-4-yl]methyl]indol-3-yl]-phenylmethyl]indole has a molecular weight of 724.87 g/mol, XLogP of 8.17, 13 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-[(4-methoxyphenyl)methyl]triazol-4-yl]methyl]-3-[[1-[[1-[(4-methoxyphenyl)methyl]triazol-4-yl]methyl]indol-3-yl]-phenylmethyl]indole is sourced from PubChem (CID 44583472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).