About 4-[(4-chloro-1-benzofuran-3-yl)methoxy]-1-[1-[(2S)-2-(4-hydroxypiperidin-1-yl)propyl]piperidin-4-yl]indole-2-carboxamide
4-[(4-chloro-1-benzofuran-3-yl)methoxy]-1-[1-[(2S)-2-(4-hydroxypiperidin-1-yl)propyl]piperidin-4-yl]indole-2-carboxamide (PubChem CID 158156238) has the molecular formula C31H37ClN4O4
and a molecular weight of 565.11 g/mol. Its IUPAC name is 4-[(4-chloro-1-benzofuran-3-yl)methoxy]-1-[1-[(2S)-2-(4-hydroxypiperidin-1-yl)propyl]piperidin-4-yl]indole-2-carboxamide.
Molecular Properties
| Compound Name | 4-[(4-chloro-1-benzofuran-3-yl)methoxy]-1-[1-[(2S)-2-(4-hydroxypiperidin-1-yl)propyl]piperidin-4-yl]indole-2-carboxamide |
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| PubChem CID | 158156238 |
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| Molecular Formula | C31H37ClN4O4 |
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| Molecular Weight | 565.11 g/mol |
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| Exact Mass | 564.25 |
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| IUPAC Name | 4-[(4-chloro-1-benzofuran-3-yl)methoxy]-1-[1-[(2S)-2-(4-hydroxypiperidin-1-yl)propyl]piperidin-4-yl]indole-2-carboxamide |
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| SMILES | C[C@@H](CN1CCC(n2c(C(N)=O)cc3c(OCc4coc5cccc(Cl)c45)cccc32)CC1)N1CCC(O)CC1 |
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| InChI | InChI=1S/C31H37ClN4O4/c1-20(35-14-10-23(37)11-15-35)17-34-12-8-22(9-13-34)36-26-5-3-6-28(24(26)16-27(36)31(33)38)39-18-21-19-40-29-7-2-4-25(32)30(21)29/h2-7,16,19-20,22-23,37H,8-15,17-18H2,1H3,(H2,33,38)/t20-/m0/s1 |
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| InChIKey | FVSKYOBKRNNCFI-FQEVSTJZSA-N |
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| XLogP | 5.20 |
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| TPSA | 97.10 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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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
2 violations
| Rule | Value |
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| MW ≤ 500 | 565.11 |
| LogP ≤ 5 | 5.20 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of 4-[(4-chloro-1-benzofuran-3-yl)methoxy]-1-[1-[(2S)-2-(4-hydroxypiperidin-1-yl)propyl]piperidin-4-yl]indole-2-carboxamide?
The IUPAC name of 4-[(4-chloro-1-benzofuran-3-yl)methoxy]-1-[1-[(2S)-2-(4-hydroxypiperidin-1-yl)propyl]piperidin-4-yl]indole-2-carboxamide (CID 158156238) is 4-[(4-chloro-1-benzofuran-3-yl)methoxy]-1-[1-[(2S)-2-(4-hydroxypiperidin-1-yl)propyl]piperidin-4-yl]indole-2-carboxamide.
What is the SMILES notation for 4-[(4-chloro-1-benzofuran-3-yl)methoxy]-1-[1-[(2S)-2-(4-hydroxypiperidin-1-yl)propyl]piperidin-4-yl]indole-2-carboxamide?
The canonical SMILES for 4-[(4-chloro-1-benzofuran-3-yl)methoxy]-1-[1-[(2S)-2-(4-hydroxypiperidin-1-yl)propyl]piperidin-4-yl]indole-2-carboxamide is C[C@@H](CN1CCC(n2c(C(N)=O)cc3c(OCc4coc5cccc(Cl)c45)cccc32)CC1)N1CCC(O)CC1.
What is the InChIKey of 4-[(4-chloro-1-benzofuran-3-yl)methoxy]-1-[1-[(2S)-2-(4-hydroxypiperidin-1-yl)propyl]piperidin-4-yl]indole-2-carboxamide?
The InChIKey is FVSKYOBKRNNCFI-FQEVSTJZSA-N. The full InChI is InChI=1S/C31H37ClN4O4/c1-20(35-14-10-23(37)11-15-35)17-34-12-8-22(9-13-34)36-26-5-3-6-28(24(26)16-27(36)31(33)38)39-18-21-19-40-29-7-2-4-25(32)30(21)29/h2-7,16,19-20,22-23,37H,8-15,17-18H2,1H3,(H2,33,38)/t20-/m0/s1.
What are the key properties of 4-[(4-chloro-1-benzofuran-3-yl)methoxy]-1-[1-[(2S)-2-(4-hydroxypiperidin-1-yl)propyl]piperidin-4-yl]indole-2-carboxamide?
4-[(4-chloro-1-benzofuran-3-yl)methoxy]-1-[1-[(2S)-2-(4-hydroxypiperidin-1-yl)propyl]piperidin-4-yl]indole-2-carboxamide has a molecular weight of 565.11 g/mol, XLogP of 5.20, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-chloro-1-benzofuran-3-yl)methoxy]-1-[1-[(2S)-2-(4-hydroxypiperidin-1-yl)propyl]piperidin-4-yl]indole-2-carboxamide is sourced from PubChem (CID 158156238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).