About 5-[2-ethoxyethyl-[2-[[4-(1-ethylpiperidin-4-yl)benzoyl]amino]-4-pyridinyl]amino]-N-methylindole-1-carboxamide
5-[2-ethoxyethyl-[2-[[4-(1-ethylpiperidin-4-yl)benzoyl]amino]-4-pyridinyl]amino]-N-methylindole-1-carboxamide (PubChem CID 118901009) has the molecular formula C33H40N6O3
and a molecular weight of 568.72 g/mol. Its IUPAC name is 5-[2-ethoxyethyl-[2-[[4-(1-ethylpiperidin-4-yl)benzoyl]amino]-4-pyridinyl]amino]-N-methylindole-1-carboxamide.
Molecular Properties
| Compound Name | 5-[2-ethoxyethyl-[2-[[4-(1-ethylpiperidin-4-yl)benzoyl]amino]-4-pyridinyl]amino]-N-methylindole-1-carboxamide |
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| PubChem CID | 118901009 |
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| Molecular Formula | C33H40N6O3 |
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| Molecular Weight | 568.72 g/mol |
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| Exact Mass | 568.32 |
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| IUPAC Name | 5-[2-ethoxyethyl-[2-[[4-(1-ethylpiperidin-4-yl)benzoyl]amino]-4-pyridinyl]amino]-N-methylindole-1-carboxamide |
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| SMILES | CCOCCN(c1ccnc(NC(=O)c2ccc(C3CCN(CC)CC3)cc2)c1)c1ccc2c(ccn2C(=O)NC)c1 |
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| InChI | InChI=1S/C33H40N6O3/c1-4-37-17-13-25(14-18-37)24-6-8-26(9-7-24)32(40)36-31-23-29(12-16-35-31)38(20-21-42-5-2)28-10-11-30-27(22-28)15-19-39(30)33(41)34-3/h6-12,15-16,19,22-23,25H,4-5,13-14,17-18,20-21H2,1-3H3,(H,34,41)(H,35,36,40) |
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| InChIKey | SHMNLIOVHJHCFU-UHFFFAOYSA-N |
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| XLogP | 5.85 |
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| TPSA | 91.73 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 10 |
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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 | 568.72 |
| LogP ≤ 5 | 5.85 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
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 5-[2-ethoxyethyl-[2-[[4-(1-ethylpiperidin-4-yl)benzoyl]amino]-4-pyridinyl]amino]-N-methylindole-1-carboxamide?
The IUPAC name of 5-[2-ethoxyethyl-[2-[[4-(1-ethylpiperidin-4-yl)benzoyl]amino]-4-pyridinyl]amino]-N-methylindole-1-carboxamide (CID 118901009) is 5-[2-ethoxyethyl-[2-[[4-(1-ethylpiperidin-4-yl)benzoyl]amino]-4-pyridinyl]amino]-N-methylindole-1-carboxamide.
What is the SMILES notation for 5-[2-ethoxyethyl-[2-[[4-(1-ethylpiperidin-4-yl)benzoyl]amino]-4-pyridinyl]amino]-N-methylindole-1-carboxamide?
The canonical SMILES for 5-[2-ethoxyethyl-[2-[[4-(1-ethylpiperidin-4-yl)benzoyl]amino]-4-pyridinyl]amino]-N-methylindole-1-carboxamide is CCOCCN(c1ccnc(NC(=O)c2ccc(C3CCN(CC)CC3)cc2)c1)c1ccc2c(ccn2C(=O)NC)c1.
What is the InChIKey of 5-[2-ethoxyethyl-[2-[[4-(1-ethylpiperidin-4-yl)benzoyl]amino]-4-pyridinyl]amino]-N-methylindole-1-carboxamide?
The InChIKey is SHMNLIOVHJHCFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40N6O3/c1-4-37-17-13-25(14-18-37)24-6-8-26(9-7-24)32(40)36-31-23-29(12-16-35-31)38(20-21-42-5-2)28-10-11-30-27(22-28)15-19-39(30)33(41)34-3/h6-12,15-16,19,22-23,25H,4-5,13-14,17-18,20-21H2,1-3H3,(H,34,41)(H,35,36,40).
What are the key properties of 5-[2-ethoxyethyl-[2-[[4-(1-ethylpiperidin-4-yl)benzoyl]amino]-4-pyridinyl]amino]-N-methylindole-1-carboxamide?
5-[2-ethoxyethyl-[2-[[4-(1-ethylpiperidin-4-yl)benzoyl]amino]-4-pyridinyl]amino]-N-methylindole-1-carboxamide has a molecular weight of 568.72 g/mol, XLogP of 5.85, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-ethoxyethyl-[2-[[4-(1-ethylpiperidin-4-yl)benzoyl]amino]-4-pyridinyl]amino]-N-methylindole-1-carboxamide is sourced from PubChem (CID 118901009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).