About 2-(chloromethyl)but-1-ene;cyclopropyl-[7-hydroxy-1-[3-[4-[(3Z)-penta-1,3-dien-2-yl]oxypiperidin-1-yl]propyl]indol-3-yl]methanone
2-(chloromethyl)but-1-ene;cyclopropyl-[7-hydroxy-1-[3-[4-[(3Z)-penta-1,3-dien-2-yl]oxypiperidin-1-yl]propyl]indol-3-yl]methanone (PubChem CID 143502826) has the molecular formula C30H41ClN2O3
and a molecular weight of 513.12 g/mol. Its IUPAC name is 2-(chloromethyl)but-1-ene;cyclopropyl-[7-hydroxy-1-[3-[4-[(3Z)-penta-1,3-dien-2-yl]oxypiperidin-1-yl]propyl]indol-3-yl]methanone.
Molecular Properties
| Compound Name | 2-(chloromethyl)but-1-ene;cyclopropyl-[7-hydroxy-1-[3-[4-[(3Z)-penta-1,3-dien-2-yl]oxypiperidin-1-yl]propyl]indol-3-yl]methanone |
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| PubChem CID | 143502826 |
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| Molecular Formula | C30H41ClN2O3 |
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| Molecular Weight | 513.12 g/mol |
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| Exact Mass | 512.28 |
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| IUPAC Name | 2-(chloromethyl)but-1-ene;cyclopropyl-[7-hydroxy-1-[3-[4-[(3Z)-penta-1,3-dien-2-yl]oxypiperidin-1-yl]propyl]indol-3-yl]methanone |
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| SMILES | C=C(/C=C\C)OC1CCN(CCCn2cc(C(=O)C3CC3)c3cccc(O)c32)CC1.C=C(CC)CCl |
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| InChI | InChI=1S/C25H32N2O3.C5H9Cl/c1-3-6-18(2)30-20-11-15-26(16-12-20)13-5-14-27-17-22(25(29)19-9-10-19)21-7-4-8-23(28)24(21)27;1-3-5(2)4-6/h3-4,6-8,17,19-20,28H,2,5,9-16H2,1H3;2-4H2,1H3/b6-3-; |
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| InChIKey | DCTDWMSUGLNDPS-AQPBACSKSA-N |
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| XLogP | 7.09 |
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| TPSA | 54.70 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 11 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 513.12 |
| LogP ≤ 5 | 7.09 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'} |
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Analyze 2-(chloromethyl)but-1-ene;cyclopropyl-[7-hydroxy-1-[3-[4-[(3Z)-penta-1,3-dien-2-yl]oxypiperidin-1-yl]propyl]indol-3-yl]methanone with MolForge
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Frequently Asked Questions
What is the IUPAC name of 2-(chloromethyl)but-1-ene;cyclopropyl-[7-hydroxy-1-[3-[4-[(3Z)-penta-1,3-dien-2-yl]oxypiperidin-1-yl]propyl]indol-3-yl]methanone?
The IUPAC name of 2-(chloromethyl)but-1-ene;cyclopropyl-[7-hydroxy-1-[3-[4-[(3Z)-penta-1,3-dien-2-yl]oxypiperidin-1-yl]propyl]indol-3-yl]methanone (CID 143502826) is 2-(chloromethyl)but-1-ene;cyclopropyl-[7-hydroxy-1-[3-[4-[(3Z)-penta-1,3-dien-2-yl]oxypiperidin-1-yl]propyl]indol-3-yl]methanone.
What is the SMILES notation for 2-(chloromethyl)but-1-ene;cyclopropyl-[7-hydroxy-1-[3-[4-[(3Z)-penta-1,3-dien-2-yl]oxypiperidin-1-yl]propyl]indol-3-yl]methanone?
The canonical SMILES for 2-(chloromethyl)but-1-ene;cyclopropyl-[7-hydroxy-1-[3-[4-[(3Z)-penta-1,3-dien-2-yl]oxypiperidin-1-yl]propyl]indol-3-yl]methanone is C=C(/C=C\C)OC1CCN(CCCn2cc(C(=O)C3CC3)c3cccc(O)c32)CC1.C=C(CC)CCl.
What is the InChIKey of 2-(chloromethyl)but-1-ene;cyclopropyl-[7-hydroxy-1-[3-[4-[(3Z)-penta-1,3-dien-2-yl]oxypiperidin-1-yl]propyl]indol-3-yl]methanone?
The InChIKey is DCTDWMSUGLNDPS-AQPBACSKSA-N. The full InChI is InChI=1S/C25H32N2O3.C5H9Cl/c1-3-6-18(2)30-20-11-15-26(16-12-20)13-5-14-27-17-22(25(29)19-9-10-19)21-7-4-8-23(28)24(21)27;1-3-5(2)4-6/h3-4,6-8,17,19-20,28H,2,5,9-16H2,1H3;2-4H2,1H3/b6-3-;.
What are the key properties of 2-(chloromethyl)but-1-ene;cyclopropyl-[7-hydroxy-1-[3-[4-[(3Z)-penta-1,3-dien-2-yl]oxypiperidin-1-yl]propyl]indol-3-yl]methanone?
2-(chloromethyl)but-1-ene;cyclopropyl-[7-hydroxy-1-[3-[4-[(3Z)-penta-1,3-dien-2-yl]oxypiperidin-1-yl]propyl]indol-3-yl]methanone has a molecular weight of 513.12 g/mol, XLogP of 7.09, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)but-1-ene;cyclopropyl-[7-hydroxy-1-[3-[4-[(3Z)-penta-1,3-dien-2-yl]oxypiperidin-1-yl]propyl]indol-3-yl]methanone is sourced from PubChem (CID 143502826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).