About 6-chloro-5-[[2-[[4-[(4-hydroxypiperidin-1-yl)methyl]benzoyl]amino]-4-pyridinyl]-methylamino]-N-methylindole-1-carboxamide
6-chloro-5-[[2-[[4-[(4-hydroxypiperidin-1-yl)methyl]benzoyl]amino]-4-pyridinyl]-methylamino]-N-methylindole-1-carboxamide (PubChem CID 118901053) has the molecular formula C29H31ClN6O3
and a molecular weight of 547.06 g/mol. Its IUPAC name is 6-chloro-5-[[2-[[4-[(4-hydroxypiperidin-1-yl)methyl]benzoyl]amino]-4-pyridinyl]-methylamino]-N-methylindole-1-carboxamide.
Molecular Properties
| Compound Name | 6-chloro-5-[[2-[[4-[(4-hydroxypiperidin-1-yl)methyl]benzoyl]amino]-4-pyridinyl]-methylamino]-N-methylindole-1-carboxamide |
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| PubChem CID | 118901053 |
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| Molecular Formula | C29H31ClN6O3 |
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| Molecular Weight | 547.06 g/mol |
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| Exact Mass | 546.21 |
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| IUPAC Name | 6-chloro-5-[[2-[[4-[(4-hydroxypiperidin-1-yl)methyl]benzoyl]amino]-4-pyridinyl]-methylamino]-N-methylindole-1-carboxamide |
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| SMILES | CNC(=O)n1ccc2cc(N(C)c3ccnc(NC(=O)c4ccc(CN5CCC(O)CC5)cc4)c3)c(Cl)cc21 |
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| InChI | InChI=1S/C29H31ClN6O3/c1-31-29(39)36-14-8-21-15-26(24(30)17-25(21)36)34(2)22-7-11-32-27(16-22)33-28(38)20-5-3-19(4-6-20)18-35-12-9-23(37)10-13-35/h3-8,11,14-17,23,37H,9-10,12-13,18H2,1-2H3,(H,31,39)(H,32,33,38) |
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| InChIKey | VJVPPPNHHARPHU-UHFFFAOYSA-N |
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| XLogP | 4.85 |
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| TPSA | 102.73 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 547.06 |
| LogP ≤ 5 | 4.85 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of 6-chloro-5-[[2-[[4-[(4-hydroxypiperidin-1-yl)methyl]benzoyl]amino]-4-pyridinyl]-methylamino]-N-methylindole-1-carboxamide?
The IUPAC name of 6-chloro-5-[[2-[[4-[(4-hydroxypiperidin-1-yl)methyl]benzoyl]amino]-4-pyridinyl]-methylamino]-N-methylindole-1-carboxamide (CID 118901053) is 6-chloro-5-[[2-[[4-[(4-hydroxypiperidin-1-yl)methyl]benzoyl]amino]-4-pyridinyl]-methylamino]-N-methylindole-1-carboxamide.
What is the SMILES notation for 6-chloro-5-[[2-[[4-[(4-hydroxypiperidin-1-yl)methyl]benzoyl]amino]-4-pyridinyl]-methylamino]-N-methylindole-1-carboxamide?
The canonical SMILES for 6-chloro-5-[[2-[[4-[(4-hydroxypiperidin-1-yl)methyl]benzoyl]amino]-4-pyridinyl]-methylamino]-N-methylindole-1-carboxamide is CNC(=O)n1ccc2cc(N(C)c3ccnc(NC(=O)c4ccc(CN5CCC(O)CC5)cc4)c3)c(Cl)cc21.
What is the InChIKey of 6-chloro-5-[[2-[[4-[(4-hydroxypiperidin-1-yl)methyl]benzoyl]amino]-4-pyridinyl]-methylamino]-N-methylindole-1-carboxamide?
The InChIKey is VJVPPPNHHARPHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31ClN6O3/c1-31-29(39)36-14-8-21-15-26(24(30)17-25(21)36)34(2)22-7-11-32-27(16-22)33-28(38)20-5-3-19(4-6-20)18-35-12-9-23(37)10-13-35/h3-8,11,14-17,23,37H,9-10,12-13,18H2,1-2H3,(H,31,39)(H,32,33,38).
What are the key properties of 6-chloro-5-[[2-[[4-[(4-hydroxypiperidin-1-yl)methyl]benzoyl]amino]-4-pyridinyl]-methylamino]-N-methylindole-1-carboxamide?
6-chloro-5-[[2-[[4-[(4-hydroxypiperidin-1-yl)methyl]benzoyl]amino]-4-pyridinyl]-methylamino]-N-methylindole-1-carboxamide has a molecular weight of 547.06 g/mol, XLogP of 4.85, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-5-[[2-[[4-[(4-hydroxypiperidin-1-yl)methyl]benzoyl]amino]-4-pyridinyl]-methylamino]-N-methylindole-1-carboxamide is sourced from PubChem (CID 118901053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).