About ethyl 3-[[4-[5-[6-(6-methyl-2-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-3-pyridinyl]phenyl]methylamino]propanoate
ethyl 3-[[4-[5-[6-(6-methyl-2-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-3-pyridinyl]phenyl]methylamino]propanoate (PubChem CID 68789624) has the molecular formula C30H29N5O2
and a molecular weight of 491.60 g/mol. Its IUPAC name is ethyl 3-[[4-[5-[6-(6-methyl-2-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-3-pyridinyl]phenyl]methylamino]propanoate.
Molecular Properties
| Compound Name | ethyl 3-[[4-[5-[6-(6-methyl-2-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-3-pyridinyl]phenyl]methylamino]propanoate |
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| PubChem CID | 68789624 |
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| Molecular Formula | C30H29N5O2 |
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| Molecular Weight | 491.60 g/mol |
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| Exact Mass | 491.23 |
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| IUPAC Name | ethyl 3-[[4-[5-[6-(6-methyl-2-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-3-pyridinyl]phenyl]methylamino]propanoate |
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| SMILES | CCOC(=O)CCNCc1ccc(-c2cncc(-c3cc(-c4cccc(C)n4)nc4[nH]ccc34)c2)cc1 |
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| InChI | InChI=1S/C30H29N5O2/c1-3-37-29(36)12-13-31-17-21-7-9-22(10-8-21)23-15-24(19-32-18-23)26-16-28(27-6-4-5-20(2)34-27)35-30-25(26)11-14-33-30/h4-11,14-16,18-19,31H,3,12-13,17H2,1-2H3,(H,33,35) |
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| InChIKey | VNZUHCNPVDQZAD-UHFFFAOYSA-N |
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| XLogP | 5.71 |
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| TPSA | 92.79 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 491.60 |
| LogP ≤ 5 | 5.71 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of ethyl 3-[[4-[5-[6-(6-methyl-2-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-3-pyridinyl]phenyl]methylamino]propanoate?
The IUPAC name of ethyl 3-[[4-[5-[6-(6-methyl-2-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-3-pyridinyl]phenyl]methylamino]propanoate (CID 68789624) is ethyl 3-[[4-[5-[6-(6-methyl-2-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-3-pyridinyl]phenyl]methylamino]propanoate.
What is the SMILES notation for ethyl 3-[[4-[5-[6-(6-methyl-2-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-3-pyridinyl]phenyl]methylamino]propanoate?
The canonical SMILES for ethyl 3-[[4-[5-[6-(6-methyl-2-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-3-pyridinyl]phenyl]methylamino]propanoate is CCOC(=O)CCNCc1ccc(-c2cncc(-c3cc(-c4cccc(C)n4)nc4[nH]ccc34)c2)cc1.
What is the InChIKey of ethyl 3-[[4-[5-[6-(6-methyl-2-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-3-pyridinyl]phenyl]methylamino]propanoate?
The InChIKey is VNZUHCNPVDQZAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29N5O2/c1-3-37-29(36)12-13-31-17-21-7-9-22(10-8-21)23-15-24(19-32-18-23)26-16-28(27-6-4-5-20(2)34-27)35-30-25(26)11-14-33-30/h4-11,14-16,18-19,31H,3,12-13,17H2,1-2H3,(H,33,35).
What are the key properties of ethyl 3-[[4-[5-[6-(6-methyl-2-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-3-pyridinyl]phenyl]methylamino]propanoate?
ethyl 3-[[4-[5-[6-(6-methyl-2-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-3-pyridinyl]phenyl]methylamino]propanoate has a molecular weight of 491.60 g/mol, XLogP of 5.71, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[4-[5-[6-(6-methyl-2-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-3-pyridinyl]phenyl]methylamino]propanoate is sourced from PubChem (CID 68789624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).