About (3Z)-3-[[1-[3-(5-hydroxy-4-oxo-2-phenylchromen-7-yl)oxypropyl]indol-3-yl]methylidene]-1H-indol-2-one
(3Z)-3-[[1-[3-(5-hydroxy-4-oxo-2-phenylchromen-7-yl)oxypropyl]indol-3-yl]methylidene]-1H-indol-2-one (PubChem CID 72945107) has the molecular formula C35H26N2O5
and a molecular weight of 554.60 g/mol. Its IUPAC name is (3Z)-3-[[1-[3-(5-hydroxy-4-oxo-2-phenylchromen-7-yl)oxypropyl]indol-3-yl]methylidene]-1H-indol-2-one.
Molecular Properties
| Compound Name | (3Z)-3-[[1-[3-(5-hydroxy-4-oxo-2-phenylchromen-7-yl)oxypropyl]indol-3-yl]methylidene]-1H-indol-2-one |
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| PubChem CID | 72945107 |
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| Molecular Formula | C35H26N2O5 |
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| Molecular Weight | 554.60 g/mol |
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| Exact Mass | 554.18 |
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| IUPAC Name | (3Z)-3-[[1-[3-(5-hydroxy-4-oxo-2-phenylchromen-7-yl)oxypropyl]indol-3-yl]methylidene]-1H-indol-2-one |
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| SMILES | O=C1Nc2ccccc2/C1=C/c1cn(CCCOc2cc(O)c3c(=O)cc(-c4ccccc4)oc3c2)c2ccccc12 |
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| InChI | InChI=1S/C35H26N2O5/c38-30-18-24(19-33-34(30)31(39)20-32(42-33)22-9-2-1-3-10-22)41-16-8-15-37-21-23(25-11-5-7-14-29(25)37)17-27-26-12-4-6-13-28(26)36-35(27)40/h1-7,9-14,17-21,38H,8,15-16H2,(H,36,40)/b27-17- |
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| InChIKey | KUHYCYZPVRQIEP-PKAZHMFMSA-N |
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| XLogP | 7.08 |
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| TPSA | 93.70 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 42 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 554.60 |
| LogP ≤ 5 | 7.08 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'ene_five_het_L(4)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (3Z)-3-[[1-[3-(5-hydroxy-4-oxo-2-phenylchromen-7-yl)oxypropyl]indol-3-yl]methylidene]-1H-indol-2-one?
The IUPAC name of (3Z)-3-[[1-[3-(5-hydroxy-4-oxo-2-phenylchromen-7-yl)oxypropyl]indol-3-yl]methylidene]-1H-indol-2-one (CID 72945107) is (3Z)-3-[[1-[3-(5-hydroxy-4-oxo-2-phenylchromen-7-yl)oxypropyl]indol-3-yl]methylidene]-1H-indol-2-one.
What is the SMILES notation for (3Z)-3-[[1-[3-(5-hydroxy-4-oxo-2-phenylchromen-7-yl)oxypropyl]indol-3-yl]methylidene]-1H-indol-2-one?
The canonical SMILES for (3Z)-3-[[1-[3-(5-hydroxy-4-oxo-2-phenylchromen-7-yl)oxypropyl]indol-3-yl]methylidene]-1H-indol-2-one is O=C1Nc2ccccc2/C1=C/c1cn(CCCOc2cc(O)c3c(=O)cc(-c4ccccc4)oc3c2)c2ccccc12.
What is the InChIKey of (3Z)-3-[[1-[3-(5-hydroxy-4-oxo-2-phenylchromen-7-yl)oxypropyl]indol-3-yl]methylidene]-1H-indol-2-one?
The InChIKey is KUHYCYZPVRQIEP-PKAZHMFMSA-N. The full InChI is InChI=1S/C35H26N2O5/c38-30-18-24(19-33-34(30)31(39)20-32(42-33)22-9-2-1-3-10-22)41-16-8-15-37-21-23(25-11-5-7-14-29(25)37)17-27-26-12-4-6-13-28(26)36-35(27)40/h1-7,9-14,17-21,38H,8,15-16H2,(H,36,40)/b27-17-.
What are the key properties of (3Z)-3-[[1-[3-(5-hydroxy-4-oxo-2-phenylchromen-7-yl)oxypropyl]indol-3-yl]methylidene]-1H-indol-2-one?
(3Z)-3-[[1-[3-(5-hydroxy-4-oxo-2-phenylchromen-7-yl)oxypropyl]indol-3-yl]methylidene]-1H-indol-2-one has a molecular weight of 554.60 g/mol, XLogP of 7.08, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-[[1-[3-(5-hydroxy-4-oxo-2-phenylchromen-7-yl)oxypropyl]indol-3-yl]methylidene]-1H-indol-2-one is sourced from PubChem (CID 72945107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).