About (3Z)-3-[[3-[(1-benzyltriazol-4-yl)methoxy]phenyl]methylidene]-5-[1-(4-methylphenyl)-3-phenylprop-2-ynyl]-1H-indol-2-one
(3Z)-3-[[3-[(1-benzyltriazol-4-yl)methoxy]phenyl]methylidene]-5-[1-(4-methylphenyl)-3-phenylprop-2-ynyl]-1H-indol-2-one (PubChem CID 134130444) has the molecular formula C41H32N4O2
and a molecular weight of 612.73 g/mol. Its IUPAC name is (3Z)-3-[[3-[(1-benzyltriazol-4-yl)methoxy]phenyl]methylidene]-5-[1-(4-methylphenyl)-3-phenylprop-2-ynyl]-1H-indol-2-one.
Molecular Properties
| Compound Name | (3Z)-3-[[3-[(1-benzyltriazol-4-yl)methoxy]phenyl]methylidene]-5-[1-(4-methylphenyl)-3-phenylprop-2-ynyl]-1H-indol-2-one |
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| PubChem CID | 134130444 |
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| Molecular Formula | C41H32N4O2 |
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| Molecular Weight | 612.73 g/mol |
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| Exact Mass | 612.25 |
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| IUPAC Name | (3Z)-3-[[3-[(1-benzyltriazol-4-yl)methoxy]phenyl]methylidene]-5-[1-(4-methylphenyl)-3-phenylprop-2-ynyl]-1H-indol-2-one |
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| SMILES | Cc1ccc(C(C#Cc2ccccc2)c2ccc3c(c2)/C(=C/c2cccc(OCc4cn(Cc5ccccc5)nn4)c2)C(=O)N3)cc1 |
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| InChI | InChI=1S/C41H32N4O2/c1-29-15-18-33(19-16-29)37(21-17-30-9-4-2-5-10-30)34-20-22-40-38(25-34)39(41(46)42-40)24-32-13-8-14-36(23-32)47-28-35-27-45(44-43-35)26-31-11-6-3-7-12-31/h2-16,18-20,22-25,27,37H,26,28H2,1H3,(H,42,46)/b39-24- |
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| InChIKey | IEYOJAVLMAEGJH-SGFZWYBVSA-N |
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| XLogP | 7.89 |
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| TPSA | 69.04 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 47 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 612.73 |
| LogP ≤ 5 | 7.89 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (3Z)-3-[[3-[(1-benzyltriazol-4-yl)methoxy]phenyl]methylidene]-5-[1-(4-methylphenyl)-3-phenylprop-2-ynyl]-1H-indol-2-one?
The IUPAC name of (3Z)-3-[[3-[(1-benzyltriazol-4-yl)methoxy]phenyl]methylidene]-5-[1-(4-methylphenyl)-3-phenylprop-2-ynyl]-1H-indol-2-one (CID 134130444) is (3Z)-3-[[3-[(1-benzyltriazol-4-yl)methoxy]phenyl]methylidene]-5-[1-(4-methylphenyl)-3-phenylprop-2-ynyl]-1H-indol-2-one.
What is the SMILES notation for (3Z)-3-[[3-[(1-benzyltriazol-4-yl)methoxy]phenyl]methylidene]-5-[1-(4-methylphenyl)-3-phenylprop-2-ynyl]-1H-indol-2-one?
The canonical SMILES for (3Z)-3-[[3-[(1-benzyltriazol-4-yl)methoxy]phenyl]methylidene]-5-[1-(4-methylphenyl)-3-phenylprop-2-ynyl]-1H-indol-2-one is Cc1ccc(C(C#Cc2ccccc2)c2ccc3c(c2)/C(=C/c2cccc(OCc4cn(Cc5ccccc5)nn4)c2)C(=O)N3)cc1.
What is the InChIKey of (3Z)-3-[[3-[(1-benzyltriazol-4-yl)methoxy]phenyl]methylidene]-5-[1-(4-methylphenyl)-3-phenylprop-2-ynyl]-1H-indol-2-one?
The InChIKey is IEYOJAVLMAEGJH-SGFZWYBVSA-N. The full InChI is InChI=1S/C41H32N4O2/c1-29-15-18-33(19-16-29)37(21-17-30-9-4-2-5-10-30)34-20-22-40-38(25-34)39(41(46)42-40)24-32-13-8-14-36(23-32)47-28-35-27-45(44-43-35)26-31-11-6-3-7-12-31/h2-16,18-20,22-25,27,37H,26,28H2,1H3,(H,42,46)/b39-24-.
What are the key properties of (3Z)-3-[[3-[(1-benzyltriazol-4-yl)methoxy]phenyl]methylidene]-5-[1-(4-methylphenyl)-3-phenylprop-2-ynyl]-1H-indol-2-one?
(3Z)-3-[[3-[(1-benzyltriazol-4-yl)methoxy]phenyl]methylidene]-5-[1-(4-methylphenyl)-3-phenylprop-2-ynyl]-1H-indol-2-one has a molecular weight of 612.73 g/mol, XLogP of 7.89, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-[[3-[(1-benzyltriazol-4-yl)methoxy]phenyl]methylidene]-5-[1-(4-methylphenyl)-3-phenylprop-2-ynyl]-1H-indol-2-one is sourced from PubChem (CID 134130444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).