About 2-[(1-but-3-ynylpiperidin-4-yl)methoxy]-N-[[1-[(4-chlorophenyl)methyl]-6-fluoroindol-4-yl]methyl]ethanamine
2-[(1-but-3-ynylpiperidin-4-yl)methoxy]-N-[[1-[(4-chlorophenyl)methyl]-6-fluoroindol-4-yl]methyl]ethanamine (PubChem CID 176845353) has the molecular formula C28H33ClFN3O
and a molecular weight of 482.04 g/mol. Its IUPAC name is 2-[(1-but-3-ynylpiperidin-4-yl)methoxy]-N-[[1-[(4-chlorophenyl)methyl]-6-fluoroindol-4-yl]methyl]ethanamine.
Molecular Properties
| Compound Name | 2-[(1-but-3-ynylpiperidin-4-yl)methoxy]-N-[[1-[(4-chlorophenyl)methyl]-6-fluoroindol-4-yl]methyl]ethanamine |
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| PubChem CID | 176845353 |
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| Molecular Formula | C28H33ClFN3O |
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| Molecular Weight | 482.04 g/mol |
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| Exact Mass | 481.23 |
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| IUPAC Name | 2-[(1-but-3-ynylpiperidin-4-yl)methoxy]-N-[[1-[(4-chlorophenyl)methyl]-6-fluoroindol-4-yl]methyl]ethanamine |
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| SMILES | C#CCCN1CCC(COCCNCc2cc(F)cc3c2ccn3Cc2ccc(Cl)cc2)CC1 |
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| InChI | InChI=1S/C28H33ClFN3O/c1-2-3-12-32-13-8-23(9-14-32)21-34-16-11-31-19-24-17-26(30)18-28-27(24)10-15-33(28)20-22-4-6-25(29)7-5-22/h1,4-7,10,15,17-18,23,31H,3,8-9,11-14,16,19-21H2 |
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| InChIKey | ZEGFUBTZWMIPOA-UHFFFAOYSA-N |
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| XLogP | 5.32 |
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| TPSA | 29.43 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 11 |
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| Heavy Atoms | 34 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 482.04 |
| LogP ≤ 5 | 5.32 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-[(1-but-3-ynylpiperidin-4-yl)methoxy]-N-[[1-[(4-chlorophenyl)methyl]-6-fluoroindol-4-yl]methyl]ethanamine?
The IUPAC name of 2-[(1-but-3-ynylpiperidin-4-yl)methoxy]-N-[[1-[(4-chlorophenyl)methyl]-6-fluoroindol-4-yl]methyl]ethanamine (CID 176845353) is 2-[(1-but-3-ynylpiperidin-4-yl)methoxy]-N-[[1-[(4-chlorophenyl)methyl]-6-fluoroindol-4-yl]methyl]ethanamine.
What is the SMILES notation for 2-[(1-but-3-ynylpiperidin-4-yl)methoxy]-N-[[1-[(4-chlorophenyl)methyl]-6-fluoroindol-4-yl]methyl]ethanamine?
The canonical SMILES for 2-[(1-but-3-ynylpiperidin-4-yl)methoxy]-N-[[1-[(4-chlorophenyl)methyl]-6-fluoroindol-4-yl]methyl]ethanamine is C#CCCN1CCC(COCCNCc2cc(F)cc3c2ccn3Cc2ccc(Cl)cc2)CC1.
What is the InChIKey of 2-[(1-but-3-ynylpiperidin-4-yl)methoxy]-N-[[1-[(4-chlorophenyl)methyl]-6-fluoroindol-4-yl]methyl]ethanamine?
The InChIKey is ZEGFUBTZWMIPOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33ClFN3O/c1-2-3-12-32-13-8-23(9-14-32)21-34-16-11-31-19-24-17-26(30)18-28-27(24)10-15-33(28)20-22-4-6-25(29)7-5-22/h1,4-7,10,15,17-18,23,31H,3,8-9,11-14,16,19-21H2.
What are the key properties of 2-[(1-but-3-ynylpiperidin-4-yl)methoxy]-N-[[1-[(4-chlorophenyl)methyl]-6-fluoroindol-4-yl]methyl]ethanamine?
2-[(1-but-3-ynylpiperidin-4-yl)methoxy]-N-[[1-[(4-chlorophenyl)methyl]-6-fluoroindol-4-yl]methyl]ethanamine has a molecular weight of 482.04 g/mol, XLogP of 5.32, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-but-3-ynylpiperidin-4-yl)methoxy]-N-[[1-[(4-chlorophenyl)methyl]-6-fluoroindol-4-yl]methyl]ethanamine is sourced from PubChem (CID 176845353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).