About 5-[(2R)-2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]-N-(pyridin-2-ylmethyl)-1H-indole-2-carboxamide
5-[(2R)-2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]-N-(pyridin-2-ylmethyl)-1H-indole-2-carboxamide (PubChem CID 10027868) has the molecular formula C27H30N4O4
and a molecular weight of 474.56 g/mol. Its IUPAC name is 5-[(2R)-2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]-N-(pyridin-2-ylmethyl)-1H-indole-2-carboxamide.
Molecular Properties
| Compound Name | 5-[(2R)-2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]-N-(pyridin-2-ylmethyl)-1H-indole-2-carboxamide |
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| PubChem CID | 10027868 |
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| Molecular Formula | C27H30N4O4 |
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| Molecular Weight | 474.56 g/mol |
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| Exact Mass | 474.23 |
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| IUPAC Name | 5-[(2R)-2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]-N-(pyridin-2-ylmethyl)-1H-indole-2-carboxamide |
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| SMILES | C[C@H](Cc1ccc2[nH]c(C(=O)NCc3ccccn3)cc2c1)NC[C@H](O)c1ccc(O)c(CO)c1 |
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| InChI | InChI=1S/C27H30N4O4/c1-17(29-15-26(34)19-6-8-25(33)21(12-19)16-32)10-18-5-7-23-20(11-18)13-24(31-23)27(35)30-14-22-4-2-3-9-28-22/h2-9,11-13,17,26,29,31-34H,10,14-16H2,1H3,(H,30,35)/t17-,26+/m1/s1 |
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| InChIKey | YMJBTQYGRSYEME-QUGAMOGWSA-N |
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| XLogP | 2.94 |
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| TPSA | 130.50 Ų |
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| H-Bond Donors | 6 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 35 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 474.56 |
| LogP ≤ 5 | 2.94 |
| H-Bond Donors ≤ 5 | 6 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of 5-[(2R)-2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]-N-(pyridin-2-ylmethyl)-1H-indole-2-carboxamide?
The IUPAC name of 5-[(2R)-2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]-N-(pyridin-2-ylmethyl)-1H-indole-2-carboxamide (CID 10027868) is 5-[(2R)-2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]-N-(pyridin-2-ylmethyl)-1H-indole-2-carboxamide.
What is the SMILES notation for 5-[(2R)-2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]-N-(pyridin-2-ylmethyl)-1H-indole-2-carboxamide?
The canonical SMILES for 5-[(2R)-2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]-N-(pyridin-2-ylmethyl)-1H-indole-2-carboxamide is C[C@H](Cc1ccc2[nH]c(C(=O)NCc3ccccn3)cc2c1)NC[C@H](O)c1ccc(O)c(CO)c1.
What is the InChIKey of 5-[(2R)-2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]-N-(pyridin-2-ylmethyl)-1H-indole-2-carboxamide?
The InChIKey is YMJBTQYGRSYEME-QUGAMOGWSA-N. The full InChI is InChI=1S/C27H30N4O4/c1-17(29-15-26(34)19-6-8-25(33)21(12-19)16-32)10-18-5-7-23-20(11-18)13-24(31-23)27(35)30-14-22-4-2-3-9-28-22/h2-9,11-13,17,26,29,31-34H,10,14-16H2,1H3,(H,30,35)/t17-,26+/m1/s1.
What are the key properties of 5-[(2R)-2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]-N-(pyridin-2-ylmethyl)-1H-indole-2-carboxamide?
5-[(2R)-2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]-N-(pyridin-2-ylmethyl)-1H-indole-2-carboxamide has a molecular weight of 474.56 g/mol, XLogP of 2.94, 10 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2R)-2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]-N-(pyridin-2-ylmethyl)-1H-indole-2-carboxamide is sourced from PubChem (CID 10027868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).