About 4-(4-hydroxypiperidin-1-yl)-N-[1-[4-[[1-(2-methoxyethyl)-2-methylindol-5-yl]carbamoyl]phenyl]indol-5-yl]benzamide
4-(4-hydroxypiperidin-1-yl)-N-[1-[4-[[1-(2-methoxyethyl)-2-methylindol-5-yl]carbamoyl]phenyl]indol-5-yl]benzamide (PubChem CID 67113173) has the molecular formula C39H39N5O4
and a molecular weight of 641.77 g/mol. Its IUPAC name is 4-(4-hydroxypiperidin-1-yl)-N-[1-[4-[[1-(2-methoxyethyl)-2-methylindol-5-yl]carbamoyl]phenyl]indol-5-yl]benzamide.
Molecular Properties
| Compound Name | 4-(4-hydroxypiperidin-1-yl)-N-[1-[4-[[1-(2-methoxyethyl)-2-methylindol-5-yl]carbamoyl]phenyl]indol-5-yl]benzamide |
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| PubChem CID | 67113173 |
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| Molecular Formula | C39H39N5O4 |
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| Molecular Weight | 641.77 g/mol |
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| Exact Mass | 641.30 |
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| IUPAC Name | 4-(4-hydroxypiperidin-1-yl)-N-[1-[4-[[1-(2-methoxyethyl)-2-methylindol-5-yl]carbamoyl]phenyl]indol-5-yl]benzamide |
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| SMILES | COCCn1c(C)cc2cc(NC(=O)c3ccc(-n4ccc5cc(NC(=O)c6ccc(N7CCC(O)CC7)cc6)ccc54)cc3)ccc21 |
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| InChI | InChI=1S/C39H39N5O4/c1-26-23-30-25-32(8-14-37(30)43(26)21-22-48-2)41-39(47)28-5-11-34(12-6-28)44-20-15-29-24-31(7-13-36(29)44)40-38(46)27-3-9-33(10-4-27)42-18-16-35(45)17-19-42/h3-15,20,23-25,35,45H,16-19,21-22H2,1-2H3,(H,40,46)(H,41,47) |
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| InChIKey | XOCKRJNEFKLFRL-UHFFFAOYSA-N |
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| XLogP | 7.01 |
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| TPSA | 100.76 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 48 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 641.77 |
| LogP ≤ 5 | 7.01 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of 4-(4-hydroxypiperidin-1-yl)-N-[1-[4-[[1-(2-methoxyethyl)-2-methylindol-5-yl]carbamoyl]phenyl]indol-5-yl]benzamide?
The IUPAC name of 4-(4-hydroxypiperidin-1-yl)-N-[1-[4-[[1-(2-methoxyethyl)-2-methylindol-5-yl]carbamoyl]phenyl]indol-5-yl]benzamide (CID 67113173) is 4-(4-hydroxypiperidin-1-yl)-N-[1-[4-[[1-(2-methoxyethyl)-2-methylindol-5-yl]carbamoyl]phenyl]indol-5-yl]benzamide.
What is the SMILES notation for 4-(4-hydroxypiperidin-1-yl)-N-[1-[4-[[1-(2-methoxyethyl)-2-methylindol-5-yl]carbamoyl]phenyl]indol-5-yl]benzamide?
The canonical SMILES for 4-(4-hydroxypiperidin-1-yl)-N-[1-[4-[[1-(2-methoxyethyl)-2-methylindol-5-yl]carbamoyl]phenyl]indol-5-yl]benzamide is COCCn1c(C)cc2cc(NC(=O)c3ccc(-n4ccc5cc(NC(=O)c6ccc(N7CCC(O)CC7)cc6)ccc54)cc3)ccc21.
What is the InChIKey of 4-(4-hydroxypiperidin-1-yl)-N-[1-[4-[[1-(2-methoxyethyl)-2-methylindol-5-yl]carbamoyl]phenyl]indol-5-yl]benzamide?
The InChIKey is XOCKRJNEFKLFRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H39N5O4/c1-26-23-30-25-32(8-14-37(30)43(26)21-22-48-2)41-39(47)28-5-11-34(12-6-28)44-20-15-29-24-31(7-13-36(29)44)40-38(46)27-3-9-33(10-4-27)42-18-16-35(45)17-19-42/h3-15,20,23-25,35,45H,16-19,21-22H2,1-2H3,(H,40,46)(H,41,47).
What are the key properties of 4-(4-hydroxypiperidin-1-yl)-N-[1-[4-[[1-(2-methoxyethyl)-2-methylindol-5-yl]carbamoyl]phenyl]indol-5-yl]benzamide?
4-(4-hydroxypiperidin-1-yl)-N-[1-[4-[[1-(2-methoxyethyl)-2-methylindol-5-yl]carbamoyl]phenyl]indol-5-yl]benzamide has a molecular weight of 641.77 g/mol, XLogP of 7.01, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-hydroxypiperidin-1-yl)-N-[1-[4-[[1-(2-methoxyethyl)-2-methylindol-5-yl]carbamoyl]phenyl]indol-5-yl]benzamide is sourced from PubChem (CID 67113173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).