About 6-(2-ethoxyethoxy)-5-[[2-[[4-(1-ethylazetidin-3-yl)benzoyl]amino]-4-pyridinyl]oxy]-N-methylindole-1-carboxamide
6-(2-ethoxyethoxy)-5-[[2-[[4-(1-ethylazetidin-3-yl)benzoyl]amino]-4-pyridinyl]oxy]-N-methylindole-1-carboxamide (PubChem CID 78323435) has the molecular formula C31H35N5O5
and a molecular weight of 557.65 g/mol. Its IUPAC name is 6-(2-ethoxyethoxy)-5-[[2-[[4-(1-ethylazetidin-3-yl)benzoyl]amino]-4-pyridinyl]oxy]-N-methylindole-1-carboxamide.
Molecular Properties
| Compound Name | 6-(2-ethoxyethoxy)-5-[[2-[[4-(1-ethylazetidin-3-yl)benzoyl]amino]-4-pyridinyl]oxy]-N-methylindole-1-carboxamide |
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| PubChem CID | 78323435 |
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| Molecular Formula | C31H35N5O5 |
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| Molecular Weight | 557.65 g/mol |
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| Exact Mass | 557.26 |
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| IUPAC Name | 6-(2-ethoxyethoxy)-5-[[2-[[4-(1-ethylazetidin-3-yl)benzoyl]amino]-4-pyridinyl]oxy]-N-methylindole-1-carboxamide |
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| SMILES | CCOCCOc1cc2c(ccn2C(=O)NC)cc1Oc1ccnc(NC(=O)c2ccc(C3CN(CC)C3)cc2)c1 |
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| InChI | InChI=1S/C31H35N5O5/c1-4-35-19-24(20-35)21-6-8-22(9-7-21)30(37)34-29-17-25(10-12-33-29)41-28-16-23-11-13-36(31(38)32-3)26(23)18-27(28)40-15-14-39-5-2/h6-13,16-18,24H,4-5,14-15,19-20H2,1-3H3,(H,32,38)(H,33,34,37) |
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| InChIKey | LNEOPFXCRJWSOT-UHFFFAOYSA-N |
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| XLogP | 5.10 |
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| TPSA | 106.95 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 11 |
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| Heavy Atoms | 41 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 557.65 |
| LogP ≤ 5 | 5.10 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
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 6-(2-ethoxyethoxy)-5-[[2-[[4-(1-ethylazetidin-3-yl)benzoyl]amino]-4-pyridinyl]oxy]-N-methylindole-1-carboxamide?
The IUPAC name of 6-(2-ethoxyethoxy)-5-[[2-[[4-(1-ethylazetidin-3-yl)benzoyl]amino]-4-pyridinyl]oxy]-N-methylindole-1-carboxamide (CID 78323435) is 6-(2-ethoxyethoxy)-5-[[2-[[4-(1-ethylazetidin-3-yl)benzoyl]amino]-4-pyridinyl]oxy]-N-methylindole-1-carboxamide.
What is the SMILES notation for 6-(2-ethoxyethoxy)-5-[[2-[[4-(1-ethylazetidin-3-yl)benzoyl]amino]-4-pyridinyl]oxy]-N-methylindole-1-carboxamide?
The canonical SMILES for 6-(2-ethoxyethoxy)-5-[[2-[[4-(1-ethylazetidin-3-yl)benzoyl]amino]-4-pyridinyl]oxy]-N-methylindole-1-carboxamide is CCOCCOc1cc2c(ccn2C(=O)NC)cc1Oc1ccnc(NC(=O)c2ccc(C3CN(CC)C3)cc2)c1.
What is the InChIKey of 6-(2-ethoxyethoxy)-5-[[2-[[4-(1-ethylazetidin-3-yl)benzoyl]amino]-4-pyridinyl]oxy]-N-methylindole-1-carboxamide?
The InChIKey is LNEOPFXCRJWSOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N5O5/c1-4-35-19-24(20-35)21-6-8-22(9-7-21)30(37)34-29-17-25(10-12-33-29)41-28-16-23-11-13-36(31(38)32-3)26(23)18-27(28)40-15-14-39-5-2/h6-13,16-18,24H,4-5,14-15,19-20H2,1-3H3,(H,32,38)(H,33,34,37).
What are the key properties of 6-(2-ethoxyethoxy)-5-[[2-[[4-(1-ethylazetidin-3-yl)benzoyl]amino]-4-pyridinyl]oxy]-N-methylindole-1-carboxamide?
6-(2-ethoxyethoxy)-5-[[2-[[4-(1-ethylazetidin-3-yl)benzoyl]amino]-4-pyridinyl]oxy]-N-methylindole-1-carboxamide has a molecular weight of 557.65 g/mol, XLogP of 5.10, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-ethoxyethoxy)-5-[[2-[[4-(1-ethylazetidin-3-yl)benzoyl]amino]-4-pyridinyl]oxy]-N-methylindole-1-carboxamide is sourced from PubChem (CID 78323435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).