About 4-[(6-fluoro-1-benzofuran-3-yl)methoxy]-N-[1-[(2S)-2-(4-hydroxypiperidin-1-yl)propyl]piperidin-4-yl]-1H-indole-2-carboxamide
4-[(6-fluoro-1-benzofuran-3-yl)methoxy]-N-[1-[(2S)-2-(4-hydroxypiperidin-1-yl)propyl]piperidin-4-yl]-1H-indole-2-carboxamide (PubChem CID 11478799) has the molecular formula C31H37FN4O4
and a molecular weight of 548.66 g/mol. Its IUPAC name is 4-[(6-fluoro-1-benzofuran-3-yl)methoxy]-N-[1-[(2S)-2-(4-hydroxypiperidin-1-yl)propyl]piperidin-4-yl]-1H-indole-2-carboxamide.
Molecular Properties
| Compound Name | 4-[(6-fluoro-1-benzofuran-3-yl)methoxy]-N-[1-[(2S)-2-(4-hydroxypiperidin-1-yl)propyl]piperidin-4-yl]-1H-indole-2-carboxamide |
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| PubChem CID | 11478799 |
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| Molecular Formula | C31H37FN4O4 |
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| Molecular Weight | 548.66 g/mol |
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| Exact Mass | 548.28 |
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| IUPAC Name | 4-[(6-fluoro-1-benzofuran-3-yl)methoxy]-N-[1-[(2S)-2-(4-hydroxypiperidin-1-yl)propyl]piperidin-4-yl]-1H-indole-2-carboxamide |
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| SMILES | C[C@@H](CN1CCC(NC(=O)c2cc3c(OCc4coc5cc(F)ccc45)cccc3[nH]2)CC1)N1CCC(O)CC1 |
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| InChI | InChI=1S/C31H37FN4O4/c1-20(36-13-9-24(37)10-14-36)17-35-11-7-23(8-12-35)33-31(38)28-16-26-27(34-28)3-2-4-29(26)39-18-21-19-40-30-15-22(32)5-6-25(21)30/h2-6,15-16,19-20,23-24,34,37H,7-14,17-18H2,1H3,(H,33,38)/t20-/m0/s1 |
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| InChIKey | ZFIZNLRIAJKJLC-FQEVSTJZSA-N |
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| XLogP | 4.67 |
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| TPSA | 93.97 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 40 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 548.66 |
| LogP ≤ 5 | 4.67 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 6 |
Analyze 4-[(6-fluoro-1-benzofuran-3-yl)methoxy]-N-[1-[(2S)-2-(4-hydroxypiperidin-1-yl)propyl]piperidin-4-yl]-1H-indole-2-carboxamide with MolForge
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Frequently Asked Questions
What is the IUPAC name of 4-[(6-fluoro-1-benzofuran-3-yl)methoxy]-N-[1-[(2S)-2-(4-hydroxypiperidin-1-yl)propyl]piperidin-4-yl]-1H-indole-2-carboxamide?
The IUPAC name of 4-[(6-fluoro-1-benzofuran-3-yl)methoxy]-N-[1-[(2S)-2-(4-hydroxypiperidin-1-yl)propyl]piperidin-4-yl]-1H-indole-2-carboxamide (CID 11478799) is 4-[(6-fluoro-1-benzofuran-3-yl)methoxy]-N-[1-[(2S)-2-(4-hydroxypiperidin-1-yl)propyl]piperidin-4-yl]-1H-indole-2-carboxamide.
What is the SMILES notation for 4-[(6-fluoro-1-benzofuran-3-yl)methoxy]-N-[1-[(2S)-2-(4-hydroxypiperidin-1-yl)propyl]piperidin-4-yl]-1H-indole-2-carboxamide?
The canonical SMILES for 4-[(6-fluoro-1-benzofuran-3-yl)methoxy]-N-[1-[(2S)-2-(4-hydroxypiperidin-1-yl)propyl]piperidin-4-yl]-1H-indole-2-carboxamide is C[C@@H](CN1CCC(NC(=O)c2cc3c(OCc4coc5cc(F)ccc45)cccc3[nH]2)CC1)N1CCC(O)CC1.
What is the InChIKey of 4-[(6-fluoro-1-benzofuran-3-yl)methoxy]-N-[1-[(2S)-2-(4-hydroxypiperidin-1-yl)propyl]piperidin-4-yl]-1H-indole-2-carboxamide?
The InChIKey is ZFIZNLRIAJKJLC-FQEVSTJZSA-N. The full InChI is InChI=1S/C31H37FN4O4/c1-20(36-13-9-24(37)10-14-36)17-35-11-7-23(8-12-35)33-31(38)28-16-26-27(34-28)3-2-4-29(26)39-18-21-19-40-30-15-22(32)5-6-25(21)30/h2-6,15-16,19-20,23-24,34,37H,7-14,17-18H2,1H3,(H,33,38)/t20-/m0/s1.
What are the key properties of 4-[(6-fluoro-1-benzofuran-3-yl)methoxy]-N-[1-[(2S)-2-(4-hydroxypiperidin-1-yl)propyl]piperidin-4-yl]-1H-indole-2-carboxamide?
4-[(6-fluoro-1-benzofuran-3-yl)methoxy]-N-[1-[(2S)-2-(4-hydroxypiperidin-1-yl)propyl]piperidin-4-yl]-1H-indole-2-carboxamide has a molecular weight of 548.66 g/mol, XLogP of 4.67, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6-fluoro-1-benzofuran-3-yl)methoxy]-N-[1-[(2S)-2-(4-hydroxypiperidin-1-yl)propyl]piperidin-4-yl]-1H-indole-2-carboxamide is sourced from PubChem (CID 11478799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).