About (3Z)-1-benzyl-5-chloro-3-[(E)-(2-iodo-1,3,3-triphenylprop-2-enylidene)hydrazinylidene]indol-2-one
(3Z)-1-benzyl-5-chloro-3-[(E)-(2-iodo-1,3,3-triphenylprop-2-enylidene)hydrazinylidene]indol-2-one (PubChem CID 177493107) has the molecular formula C36H25ClIN3O
and a molecular weight of 677.97 g/mol. Its IUPAC name is (3Z)-1-benzyl-5-chloro-3-[(E)-(2-iodo-1,3,3-triphenylprop-2-enylidene)hydrazinylidene]indol-2-one.
Molecular Properties
| Compound Name | (3Z)-1-benzyl-5-chloro-3-[(E)-(2-iodo-1,3,3-triphenylprop-2-enylidene)hydrazinylidene]indol-2-one |
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| PubChem CID | 177493107 |
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| Molecular Formula | C36H25ClIN3O |
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| Molecular Weight | 677.97 g/mol |
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| Exact Mass | 677.07 |
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| IUPAC Name | (3Z)-1-benzyl-5-chloro-3-[(E)-(2-iodo-1,3,3-triphenylprop-2-enylidene)hydrazinylidene]indol-2-one |
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| SMILES | O=C1/C(=N\N=C(\C(I)=C(c2ccccc2)c2ccccc2)c2ccccc2)c2cc(Cl)ccc2N1Cc1ccccc1 |
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| InChI | InChI=1S/C36H25ClIN3O/c37-29-21-22-31-30(23-29)35(36(42)41(31)24-25-13-5-1-6-14-25)40-39-34(28-19-11-4-12-20-28)33(38)32(26-15-7-2-8-16-26)27-17-9-3-10-18-27/h1-23H,24H2/b39-34+,40-35- |
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| InChIKey | XFWSKLFLADTJEE-GEIPMFDKSA-N |
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| XLogP | 8.97 |
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| TPSA | 45.03 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 3 |
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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 | 677.97 |
| LogP ≤ 5 | 8.97 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 3 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_one_isatin(189)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (3Z)-1-benzyl-5-chloro-3-[(E)-(2-iodo-1,3,3-triphenylprop-2-enylidene)hydrazinylidene]indol-2-one?
The IUPAC name of (3Z)-1-benzyl-5-chloro-3-[(E)-(2-iodo-1,3,3-triphenylprop-2-enylidene)hydrazinylidene]indol-2-one (CID 177493107) is (3Z)-1-benzyl-5-chloro-3-[(E)-(2-iodo-1,3,3-triphenylprop-2-enylidene)hydrazinylidene]indol-2-one.
What is the SMILES notation for (3Z)-1-benzyl-5-chloro-3-[(E)-(2-iodo-1,3,3-triphenylprop-2-enylidene)hydrazinylidene]indol-2-one?
The canonical SMILES for (3Z)-1-benzyl-5-chloro-3-[(E)-(2-iodo-1,3,3-triphenylprop-2-enylidene)hydrazinylidene]indol-2-one is O=C1/C(=N\N=C(\C(I)=C(c2ccccc2)c2ccccc2)c2ccccc2)c2cc(Cl)ccc2N1Cc1ccccc1.
What is the InChIKey of (3Z)-1-benzyl-5-chloro-3-[(E)-(2-iodo-1,3,3-triphenylprop-2-enylidene)hydrazinylidene]indol-2-one?
The InChIKey is XFWSKLFLADTJEE-GEIPMFDKSA-N. The full InChI is InChI=1S/C36H25ClIN3O/c37-29-21-22-31-30(23-29)35(36(42)41(31)24-25-13-5-1-6-14-25)40-39-34(28-19-11-4-12-20-28)33(38)32(26-15-7-2-8-16-26)27-17-9-3-10-18-27/h1-23H,24H2/b39-34+,40-35-.
What are the key properties of (3Z)-1-benzyl-5-chloro-3-[(E)-(2-iodo-1,3,3-triphenylprop-2-enylidene)hydrazinylidene]indol-2-one?
(3Z)-1-benzyl-5-chloro-3-[(E)-(2-iodo-1,3,3-triphenylprop-2-enylidene)hydrazinylidene]indol-2-one has a molecular weight of 677.97 g/mol, XLogP of 8.97, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-1-benzyl-5-chloro-3-[(E)-(2-iodo-1,3,3-triphenylprop-2-enylidene)hydrazinylidene]indol-2-one is sourced from PubChem (CID 177493107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).