About 2-[5-bromo-3-[2-[4-(1H-imidazol-2-yl)piperidin-1-yl]-2-oxoethyl]indol-1-yl]-N-(1-prop-2-enoylazetidin-3-yl)acetamide
2-[5-bromo-3-[2-[4-(1H-imidazol-2-yl)piperidin-1-yl]-2-oxoethyl]indol-1-yl]-N-(1-prop-2-enoylazetidin-3-yl)acetamide (PubChem CID 146631202) has the molecular formula C26H29BrN6O3
and a molecular weight of 553.46 g/mol. Its IUPAC name is 2-[5-bromo-3-[2-[4-(1H-imidazol-2-yl)piperidin-1-yl]-2-oxoethyl]indol-1-yl]-N-(1-prop-2-enoylazetidin-3-yl)acetamide.
Molecular Properties
| Compound Name | 2-[5-bromo-3-[2-[4-(1H-imidazol-2-yl)piperidin-1-yl]-2-oxoethyl]indol-1-yl]-N-(1-prop-2-enoylazetidin-3-yl)acetamide |
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| PubChem CID | 146631202 |
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| Molecular Formula | C26H29BrN6O3 |
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| Molecular Weight | 553.46 g/mol |
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| Exact Mass | 552.15 |
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| IUPAC Name | 2-[5-bromo-3-[2-[4-(1H-imidazol-2-yl)piperidin-1-yl]-2-oxoethyl]indol-1-yl]-N-(1-prop-2-enoylazetidin-3-yl)acetamide |
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| SMILES | C=CC(=O)N1CC(NC(=O)Cn2cc(CC(=O)N3CCC(c4ncc[nH]4)CC3)c3cc(Br)ccc32)C1 |
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| InChI | InChI=1S/C26H29BrN6O3/c1-2-24(35)33-14-20(15-33)30-23(34)16-32-13-18(21-12-19(27)3-4-22(21)32)11-25(36)31-9-5-17(6-10-31)26-28-7-8-29-26/h2-4,7-8,12-13,17,20H,1,5-6,9-11,14-16H2,(H,28,29)(H,30,34) |
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| InChIKey | TWPOMVIHHRWIRK-UHFFFAOYSA-N |
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| XLogP | 2.59 |
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| TPSA | 103.33 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 553.46 |
| LogP ≤ 5 | 2.59 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-[5-bromo-3-[2-[4-(1H-imidazol-2-yl)piperidin-1-yl]-2-oxoethyl]indol-1-yl]-N-(1-prop-2-enoylazetidin-3-yl)acetamide?
The IUPAC name of 2-[5-bromo-3-[2-[4-(1H-imidazol-2-yl)piperidin-1-yl]-2-oxoethyl]indol-1-yl]-N-(1-prop-2-enoylazetidin-3-yl)acetamide (CID 146631202) is 2-[5-bromo-3-[2-[4-(1H-imidazol-2-yl)piperidin-1-yl]-2-oxoethyl]indol-1-yl]-N-(1-prop-2-enoylazetidin-3-yl)acetamide.
What is the SMILES notation for 2-[5-bromo-3-[2-[4-(1H-imidazol-2-yl)piperidin-1-yl]-2-oxoethyl]indol-1-yl]-N-(1-prop-2-enoylazetidin-3-yl)acetamide?
The canonical SMILES for 2-[5-bromo-3-[2-[4-(1H-imidazol-2-yl)piperidin-1-yl]-2-oxoethyl]indol-1-yl]-N-(1-prop-2-enoylazetidin-3-yl)acetamide is C=CC(=O)N1CC(NC(=O)Cn2cc(CC(=O)N3CCC(c4ncc[nH]4)CC3)c3cc(Br)ccc32)C1.
What is the InChIKey of 2-[5-bromo-3-[2-[4-(1H-imidazol-2-yl)piperidin-1-yl]-2-oxoethyl]indol-1-yl]-N-(1-prop-2-enoylazetidin-3-yl)acetamide?
The InChIKey is TWPOMVIHHRWIRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29BrN6O3/c1-2-24(35)33-14-20(15-33)30-23(34)16-32-13-18(21-12-19(27)3-4-22(21)32)11-25(36)31-9-5-17(6-10-31)26-28-7-8-29-26/h2-4,7-8,12-13,17,20H,1,5-6,9-11,14-16H2,(H,28,29)(H,30,34).
What are the key properties of 2-[5-bromo-3-[2-[4-(1H-imidazol-2-yl)piperidin-1-yl]-2-oxoethyl]indol-1-yl]-N-(1-prop-2-enoylazetidin-3-yl)acetamide?
2-[5-bromo-3-[2-[4-(1H-imidazol-2-yl)piperidin-1-yl]-2-oxoethyl]indol-1-yl]-N-(1-prop-2-enoylazetidin-3-yl)acetamide has a molecular weight of 553.46 g/mol, XLogP of 2.59, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-bromo-3-[2-[4-(1H-imidazol-2-yl)piperidin-1-yl]-2-oxoethyl]indol-1-yl]-N-(1-prop-2-enoylazetidin-3-yl)acetamide is sourced from PubChem (CID 146631202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).