About 2-[[3-[2-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethylamino]phenyl]ethynyl]-2H-indazol-6-yl]sulfanyl]-N-methylbenzamide
2-[[3-[2-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethylamino]phenyl]ethynyl]-2H-indazol-6-yl]sulfanyl]-N-methylbenzamide (PubChem CID 126503650) has the molecular formula C30H32N4O4S
and a molecular weight of 544.68 g/mol. Its IUPAC name is 2-[[3-[2-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethylamino]phenyl]ethynyl]-2H-indazol-6-yl]sulfanyl]-N-methylbenzamide.
Molecular Properties
| Compound Name | 2-[[3-[2-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethylamino]phenyl]ethynyl]-2H-indazol-6-yl]sulfanyl]-N-methylbenzamide |
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| PubChem CID | 126503650 |
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| Molecular Formula | C30H32N4O4S |
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| Molecular Weight | 544.68 g/mol |
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| Exact Mass | 544.21 |
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| IUPAC Name | 2-[[3-[2-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethylamino]phenyl]ethynyl]-2H-indazol-6-yl]sulfanyl]-N-methylbenzamide |
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| SMILES | CNC(=O)c1ccccc1Sc1ccc2c(C#Cc3cccc(NCCOCCOCCOC)c3)[nH]nc2c1 |
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| InChI | InChI=1S/C30H32N4O4S/c1-31-30(35)26-8-3-4-9-29(26)39-24-11-12-25-27(33-34-28(25)21-24)13-10-22-6-5-7-23(20-22)32-14-15-37-18-19-38-17-16-36-2/h3-9,11-12,20-21,32H,14-19H2,1-2H3,(H,31,35)(H,33,34) |
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| InChIKey | JXZMSPDDBRLHKR-UHFFFAOYSA-N |
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| XLogP | 4.57 |
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| TPSA | 97.50 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 13 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 544.68 |
| LogP ≤ 5 | 4.57 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-[[3-[2-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethylamino]phenyl]ethynyl]-2H-indazol-6-yl]sulfanyl]-N-methylbenzamide?
The IUPAC name of 2-[[3-[2-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethylamino]phenyl]ethynyl]-2H-indazol-6-yl]sulfanyl]-N-methylbenzamide (CID 126503650) is 2-[[3-[2-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethylamino]phenyl]ethynyl]-2H-indazol-6-yl]sulfanyl]-N-methylbenzamide.
What is the SMILES notation for 2-[[3-[2-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethylamino]phenyl]ethynyl]-2H-indazol-6-yl]sulfanyl]-N-methylbenzamide?
The canonical SMILES for 2-[[3-[2-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethylamino]phenyl]ethynyl]-2H-indazol-6-yl]sulfanyl]-N-methylbenzamide is CNC(=O)c1ccccc1Sc1ccc2c(C#Cc3cccc(NCCOCCOCCOC)c3)[nH]nc2c1.
What is the InChIKey of 2-[[3-[2-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethylamino]phenyl]ethynyl]-2H-indazol-6-yl]sulfanyl]-N-methylbenzamide?
The InChIKey is JXZMSPDDBRLHKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N4O4S/c1-31-30(35)26-8-3-4-9-29(26)39-24-11-12-25-27(33-34-28(25)21-24)13-10-22-6-5-7-23(20-22)32-14-15-37-18-19-38-17-16-36-2/h3-9,11-12,20-21,32H,14-19H2,1-2H3,(H,31,35)(H,33,34).
What are the key properties of 2-[[3-[2-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethylamino]phenyl]ethynyl]-2H-indazol-6-yl]sulfanyl]-N-methylbenzamide?
2-[[3-[2-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethylamino]phenyl]ethynyl]-2H-indazol-6-yl]sulfanyl]-N-methylbenzamide has a molecular weight of 544.68 g/mol, XLogP of 4.57, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[2-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethylamino]phenyl]ethynyl]-2H-indazol-6-yl]sulfanyl]-N-methylbenzamide is sourced from PubChem (CID 126503650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).