About 2-(5-fluoro-2-methyl-1H-indol-3-yl)-1-[2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-4-methylpiperazin-1-yl]ethanone
2-(5-fluoro-2-methyl-1H-indol-3-yl)-1-[2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-4-methylpiperazin-1-yl]ethanone (PubChem CID 135151431) has the molecular formula C29H29FN6O2
and a molecular weight of 512.59 g/mol. Its IUPAC name is 2-(5-fluoro-2-methyl-1H-indol-3-yl)-1-[2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-4-methylpiperazin-1-yl]ethanone.
Molecular Properties
| Compound Name | 2-(5-fluoro-2-methyl-1H-indol-3-yl)-1-[2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-4-methylpiperazin-1-yl]ethanone |
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| PubChem CID | 135151431 |
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| Molecular Formula | C29H29FN6O2 |
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| Molecular Weight | 512.59 g/mol |
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| Exact Mass | 512.23 |
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| IUPAC Name | 2-(5-fluoro-2-methyl-1H-indol-3-yl)-1-[2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-4-methylpiperazin-1-yl]ethanone |
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| SMILES | COc1nc2ccccc2cc1-c1cnc(C2CN(C)CCN2C(=O)Cc2c(C)[nH]c3ccc(F)cc23)[nH]1 |
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| InChI | InChI=1S/C29H29FN6O2/c1-17-20(21-13-19(30)8-9-24(21)32-17)14-27(37)36-11-10-35(2)16-26(36)28-31-15-25(33-28)22-12-18-6-4-5-7-23(18)34-29(22)38-3/h4-9,12-13,15,26,32H,10-11,14,16H2,1-3H3,(H,31,33) |
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| InChIKey | BFCOSEQSOIVUMX-UHFFFAOYSA-N |
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| XLogP | 4.62 |
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| TPSA | 90.14 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 512.59 |
| LogP ≤ 5 | 4.62 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'} |
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Analyze 2-(5-fluoro-2-methyl-1H-indol-3-yl)-1-[2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-4-methylpiperazin-1-yl]ethanone with MolForge
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Frequently Asked Questions
What is the IUPAC name of 2-(5-fluoro-2-methyl-1H-indol-3-yl)-1-[2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-4-methylpiperazin-1-yl]ethanone?
The IUPAC name of 2-(5-fluoro-2-methyl-1H-indol-3-yl)-1-[2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-4-methylpiperazin-1-yl]ethanone (CID 135151431) is 2-(5-fluoro-2-methyl-1H-indol-3-yl)-1-[2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-4-methylpiperazin-1-yl]ethanone.
What is the SMILES notation for 2-(5-fluoro-2-methyl-1H-indol-3-yl)-1-[2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-4-methylpiperazin-1-yl]ethanone?
The canonical SMILES for 2-(5-fluoro-2-methyl-1H-indol-3-yl)-1-[2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-4-methylpiperazin-1-yl]ethanone is COc1nc2ccccc2cc1-c1cnc(C2CN(C)CCN2C(=O)Cc2c(C)[nH]c3ccc(F)cc23)[nH]1.
What is the InChIKey of 2-(5-fluoro-2-methyl-1H-indol-3-yl)-1-[2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-4-methylpiperazin-1-yl]ethanone?
The InChIKey is BFCOSEQSOIVUMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29FN6O2/c1-17-20(21-13-19(30)8-9-24(21)32-17)14-27(37)36-11-10-35(2)16-26(36)28-31-15-25(33-28)22-12-18-6-4-5-7-23(18)34-29(22)38-3/h4-9,12-13,15,26,32H,10-11,14,16H2,1-3H3,(H,31,33).
What are the key properties of 2-(5-fluoro-2-methyl-1H-indol-3-yl)-1-[2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-4-methylpiperazin-1-yl]ethanone?
2-(5-fluoro-2-methyl-1H-indol-3-yl)-1-[2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-4-methylpiperazin-1-yl]ethanone has a molecular weight of 512.59 g/mol, XLogP of 4.62, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-fluoro-2-methyl-1H-indol-3-yl)-1-[2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-4-methylpiperazin-1-yl]ethanone is sourced from PubChem (CID 135151431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).