About 5-(2-formylthieno[3,2-b]pyridin-7-yl)oxy-N-hex-2-ynyl-2-methylindole-1-carboxamide;methanol;1-methylpyrrolidine
5-(2-formylthieno[3,2-b]pyridin-7-yl)oxy-N-hex-2-ynyl-2-methylindole-1-carboxamide;methanol;1-methylpyrrolidine (PubChem CID 142802070) has the molecular formula C30H36N4O4S
and a molecular weight of 548.71 g/mol. Its IUPAC name is 5-(2-formylthieno[3,2-b]pyridin-7-yl)oxy-N-hex-2-ynyl-2-methylindole-1-carboxamide;methanol;1-methylpyrrolidine.
Molecular Properties
| Compound Name | 5-(2-formylthieno[3,2-b]pyridin-7-yl)oxy-N-hex-2-ynyl-2-methylindole-1-carboxamide;methanol;1-methylpyrrolidine |
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| PubChem CID | 142802070 |
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| Molecular Formula | C30H36N4O4S |
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| Molecular Weight | 548.71 g/mol |
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| Exact Mass | 548.25 |
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| IUPAC Name | 5-(2-formylthieno[3,2-b]pyridin-7-yl)oxy-N-hex-2-ynyl-2-methylindole-1-carboxamide;methanol;1-methylpyrrolidine |
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| SMILES | CCCC#CCNC(=O)n1c(C)cc2cc(Oc3ccnc4cc(C=O)sc34)ccc21.CN1CCCC1.CO |
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| InChI | InChI=1S/C24H21N3O3S.C5H11N.CH4O/c1-3-4-5-6-10-26-24(29)27-16(2)12-17-13-18(7-8-21(17)27)30-22-9-11-25-20-14-19(15-28)31-23(20)22;1-6-4-2-3-5-6;1-2/h7-9,11-15H,3-4,10H2,1-2H3,(H,26,29);2-5H2,1H3;2H,1H3 |
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| InChIKey | ASDULBBQTQLOQI-UHFFFAOYSA-N |
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| XLogP | 5.85 |
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| TPSA | 96.69 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 548.71 |
| LogP ≤ 5 | 5.85 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 5-(2-formylthieno[3,2-b]pyridin-7-yl)oxy-N-hex-2-ynyl-2-methylindole-1-carboxamide;methanol;1-methylpyrrolidine?
The IUPAC name of 5-(2-formylthieno[3,2-b]pyridin-7-yl)oxy-N-hex-2-ynyl-2-methylindole-1-carboxamide;methanol;1-methylpyrrolidine (CID 142802070) is 5-(2-formylthieno[3,2-b]pyridin-7-yl)oxy-N-hex-2-ynyl-2-methylindole-1-carboxamide;methanol;1-methylpyrrolidine.
What is the SMILES notation for 5-(2-formylthieno[3,2-b]pyridin-7-yl)oxy-N-hex-2-ynyl-2-methylindole-1-carboxamide;methanol;1-methylpyrrolidine?
The canonical SMILES for 5-(2-formylthieno[3,2-b]pyridin-7-yl)oxy-N-hex-2-ynyl-2-methylindole-1-carboxamide;methanol;1-methylpyrrolidine is CCCC#CCNC(=O)n1c(C)cc2cc(Oc3ccnc4cc(C=O)sc34)ccc21.CN1CCCC1.CO.
What is the InChIKey of 5-(2-formylthieno[3,2-b]pyridin-7-yl)oxy-N-hex-2-ynyl-2-methylindole-1-carboxamide;methanol;1-methylpyrrolidine?
The InChIKey is ASDULBBQTQLOQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N3O3S.C5H11N.CH4O/c1-3-4-5-6-10-26-24(29)27-16(2)12-17-13-18(7-8-21(17)27)30-22-9-11-25-20-14-19(15-28)31-23(20)22;1-6-4-2-3-5-6;1-2/h7-9,11-15H,3-4,10H2,1-2H3,(H,26,29);2-5H2,1H3;2H,1H3.
What are the key properties of 5-(2-formylthieno[3,2-b]pyridin-7-yl)oxy-N-hex-2-ynyl-2-methylindole-1-carboxamide;methanol;1-methylpyrrolidine?
5-(2-formylthieno[3,2-b]pyridin-7-yl)oxy-N-hex-2-ynyl-2-methylindole-1-carboxamide;methanol;1-methylpyrrolidine has a molecular weight of 548.71 g/mol, XLogP of 5.85, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-formylthieno[3,2-b]pyridin-7-yl)oxy-N-hex-2-ynyl-2-methylindole-1-carboxamide;methanol;1-methylpyrrolidine is sourced from PubChem (CID 142802070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).