About 1-[[1-[(4-chlorophenyl)methyl]triazol-4-yl]methyl]-3-[[1-[[1-[(4-chlorophenyl)methyl]triazol-4-yl]methyl]-2-methylindol-3-yl]-phenylmethyl]-2-methylindole
1-[[1-[(4-chlorophenyl)methyl]triazol-4-yl]methyl]-3-[[1-[[1-[(4-chlorophenyl)methyl]triazol-4-yl]methyl]-2-methylindol-3-yl]-phenylmethyl]-2-methylindole (PubChem CID 44583481) has the molecular formula C45H38Cl2N8
and a molecular weight of 761.76 g/mol. Its IUPAC name is 1-[[1-[(4-chlorophenyl)methyl]triazol-4-yl]methyl]-3-[[1-[[1-[(4-chlorophenyl)methyl]triazol-4-yl]methyl]-2-methylindol-3-yl]-phenylmethyl]-2-methylindole.
Molecular Properties
| Compound Name | 1-[[1-[(4-chlorophenyl)methyl]triazol-4-yl]methyl]-3-[[1-[[1-[(4-chlorophenyl)methyl]triazol-4-yl]methyl]-2-methylindol-3-yl]-phenylmethyl]-2-methylindole |
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| PubChem CID | 44583481 |
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| Molecular Formula | C45H38Cl2N8 |
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| Molecular Weight | 761.76 g/mol |
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| Exact Mass | 760.26 |
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| IUPAC Name | 1-[[1-[(4-chlorophenyl)methyl]triazol-4-yl]methyl]-3-[[1-[[1-[(4-chlorophenyl)methyl]triazol-4-yl]methyl]-2-methylindol-3-yl]-phenylmethyl]-2-methylindole |
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| SMILES | Cc1c(C(c2ccccc2)c2c(C)n(Cc3cn(Cc4ccc(Cl)cc4)nn3)c3ccccc23)c2ccccc2n1Cc1cn(Cc2ccc(Cl)cc2)nn1 |
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| InChI | InChI=1S/C45H38Cl2N8/c1-30-43(39-12-6-8-14-41(39)54(30)28-37-26-52(50-48-37)24-32-16-20-35(46)21-17-32)45(34-10-4-3-5-11-34)44-31(2)55(42-15-9-7-13-40(42)44)29-38-27-53(51-49-38)25-33-18-22-36(47)23-19-33/h3-23,26-27,45H,24-25,28-29H2,1-2H3 |
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| InChIKey | FUPJVNFQLFECCL-UHFFFAOYSA-N |
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| XLogP | 10.08 |
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| TPSA | 71.28 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 11 |
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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 | 761.76 |
| LogP ≤ 5 | 10.08 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'} |
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Analyze 1-[[1-[(4-chlorophenyl)methyl]triazol-4-yl]methyl]-3-[[1-[[1-[(4-chlorophenyl)methyl]triazol-4-yl]methyl]-2-methylindol-3-yl]-phenylmethyl]-2-methylindole with MolForge
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Frequently Asked Questions
What is the IUPAC name of 1-[[1-[(4-chlorophenyl)methyl]triazol-4-yl]methyl]-3-[[1-[[1-[(4-chlorophenyl)methyl]triazol-4-yl]methyl]-2-methylindol-3-yl]-phenylmethyl]-2-methylindole?
The IUPAC name of 1-[[1-[(4-chlorophenyl)methyl]triazol-4-yl]methyl]-3-[[1-[[1-[(4-chlorophenyl)methyl]triazol-4-yl]methyl]-2-methylindol-3-yl]-phenylmethyl]-2-methylindole (CID 44583481) is 1-[[1-[(4-chlorophenyl)methyl]triazol-4-yl]methyl]-3-[[1-[[1-[(4-chlorophenyl)methyl]triazol-4-yl]methyl]-2-methylindol-3-yl]-phenylmethyl]-2-methylindole.
What is the SMILES notation for 1-[[1-[(4-chlorophenyl)methyl]triazol-4-yl]methyl]-3-[[1-[[1-[(4-chlorophenyl)methyl]triazol-4-yl]methyl]-2-methylindol-3-yl]-phenylmethyl]-2-methylindole?
The canonical SMILES for 1-[[1-[(4-chlorophenyl)methyl]triazol-4-yl]methyl]-3-[[1-[[1-[(4-chlorophenyl)methyl]triazol-4-yl]methyl]-2-methylindol-3-yl]-phenylmethyl]-2-methylindole is Cc1c(C(c2ccccc2)c2c(C)n(Cc3cn(Cc4ccc(Cl)cc4)nn3)c3ccccc23)c2ccccc2n1Cc1cn(Cc2ccc(Cl)cc2)nn1.
What is the InChIKey of 1-[[1-[(4-chlorophenyl)methyl]triazol-4-yl]methyl]-3-[[1-[[1-[(4-chlorophenyl)methyl]triazol-4-yl]methyl]-2-methylindol-3-yl]-phenylmethyl]-2-methylindole?
The InChIKey is FUPJVNFQLFECCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H38Cl2N8/c1-30-43(39-12-6-8-14-41(39)54(30)28-37-26-52(50-48-37)24-32-16-20-35(46)21-17-32)45(34-10-4-3-5-11-34)44-31(2)55(42-15-9-7-13-40(42)44)29-38-27-53(51-49-38)25-33-18-22-36(47)23-19-33/h3-23,26-27,45H,24-25,28-29H2,1-2H3.
What are the key properties of 1-[[1-[(4-chlorophenyl)methyl]triazol-4-yl]methyl]-3-[[1-[[1-[(4-chlorophenyl)methyl]triazol-4-yl]methyl]-2-methylindol-3-yl]-phenylmethyl]-2-methylindole?
1-[[1-[(4-chlorophenyl)methyl]triazol-4-yl]methyl]-3-[[1-[[1-[(4-chlorophenyl)methyl]triazol-4-yl]methyl]-2-methylindol-3-yl]-phenylmethyl]-2-methylindole has a molecular weight of 761.76 g/mol, XLogP of 10.08, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-[(4-chlorophenyl)methyl]triazol-4-yl]methyl]-3-[[1-[[1-[(4-chlorophenyl)methyl]triazol-4-yl]methyl]-2-methylindol-3-yl]-phenylmethyl]-2-methylindole is sourced from PubChem (CID 44583481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).