About (3Z)-5-bromo-3-[[4-[5-(diethylamino)pentanoyl]-3,5-di(propan-2-yl)-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one
(3Z)-5-bromo-3-[[4-[5-(diethylamino)pentanoyl]-3,5-di(propan-2-yl)-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one (PubChem CID 161401900) has the molecular formula C28H38BrN3O2
and a molecular weight of 528.54 g/mol. Its IUPAC name is (3Z)-5-bromo-3-[[4-[5-(diethylamino)pentanoyl]-3,5-di(propan-2-yl)-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one.
Molecular Properties
| Compound Name | (3Z)-5-bromo-3-[[4-[5-(diethylamino)pentanoyl]-3,5-di(propan-2-yl)-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one |
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| PubChem CID | 161401900 |
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| Molecular Formula | C28H38BrN3O2 |
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| Molecular Weight | 528.54 g/mol |
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| Exact Mass | 527.21 |
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| IUPAC Name | (3Z)-5-bromo-3-[[4-[5-(diethylamino)pentanoyl]-3,5-di(propan-2-yl)-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one |
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| SMILES | CCN(CC)CCCCC(=O)c1c(C(C)C)[nH]c(/C=C2\C(=O)Nc3ccc(Br)cc32)c1C(C)C |
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| InChI | InChI=1S/C28H38BrN3O2/c1-7-32(8-2)14-10-9-11-24(33)26-25(17(3)4)23(30-27(26)18(5)6)16-21-20-15-19(29)12-13-22(20)31-28(21)34/h12-13,15-18,30H,7-11,14H2,1-6H3,(H,31,34)/b21-16- |
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| InChIKey | VUIPBZVKDBQNEY-PGMHBOJBSA-N |
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| XLogP | 7.21 |
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| TPSA | 65.20 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 3 |
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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
2 violations
| Rule | Value |
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| MW ≤ 500 | 528.54 |
| LogP ≤ 5 | 7.21 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 3 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Analyze (3Z)-5-bromo-3-[[4-[5-(diethylamino)pentanoyl]-3,5-di(propan-2-yl)-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one with MolForge
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Frequently Asked Questions
What is the IUPAC name of (3Z)-5-bromo-3-[[4-[5-(diethylamino)pentanoyl]-3,5-di(propan-2-yl)-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one?
The IUPAC name of (3Z)-5-bromo-3-[[4-[5-(diethylamino)pentanoyl]-3,5-di(propan-2-yl)-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one (CID 161401900) is (3Z)-5-bromo-3-[[4-[5-(diethylamino)pentanoyl]-3,5-di(propan-2-yl)-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one.
What is the SMILES notation for (3Z)-5-bromo-3-[[4-[5-(diethylamino)pentanoyl]-3,5-di(propan-2-yl)-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one?
The canonical SMILES for (3Z)-5-bromo-3-[[4-[5-(diethylamino)pentanoyl]-3,5-di(propan-2-yl)-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one is CCN(CC)CCCCC(=O)c1c(C(C)C)[nH]c(/C=C2\C(=O)Nc3ccc(Br)cc32)c1C(C)C.
What is the InChIKey of (3Z)-5-bromo-3-[[4-[5-(diethylamino)pentanoyl]-3,5-di(propan-2-yl)-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one?
The InChIKey is VUIPBZVKDBQNEY-PGMHBOJBSA-N. The full InChI is InChI=1S/C28H38BrN3O2/c1-7-32(8-2)14-10-9-11-24(33)26-25(17(3)4)23(30-27(26)18(5)6)16-21-20-15-19(29)12-13-22(20)31-28(21)34/h12-13,15-18,30H,7-11,14H2,1-6H3,(H,31,34)/b21-16-.
What are the key properties of (3Z)-5-bromo-3-[[4-[5-(diethylamino)pentanoyl]-3,5-di(propan-2-yl)-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one?
(3Z)-5-bromo-3-[[4-[5-(diethylamino)pentanoyl]-3,5-di(propan-2-yl)-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one has a molecular weight of 528.54 g/mol, XLogP of 7.21, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-5-bromo-3-[[4-[5-(diethylamino)pentanoyl]-3,5-di(propan-2-yl)-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one is sourced from PubChem (CID 161401900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).