About [3-chloro-2-hydroxy-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methanone
[3-chloro-2-hydroxy-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methanone (PubChem CID 59700203) has the molecular formula C29H32ClN5O3
and a molecular weight of 534.06 g/mol. Its IUPAC name is [3-chloro-2-hydroxy-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methanone.
Molecular Properties
| Compound Name | [3-chloro-2-hydroxy-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methanone |
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| PubChem CID | 59700203 |
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| Molecular Formula | C29H32ClN5O3 |
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| Molecular Weight | 534.06 g/mol |
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| Exact Mass | 533.22 |
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| IUPAC Name | [3-chloro-2-hydroxy-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methanone |
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| SMILES | COc1ccccc1-c1c[nH]c2ncc(-c3cc(Cl)c(O)c(C(=O)N4CCN(CCN(C)C)CC4)c3)cc12 |
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| InChI | InChI=1S/C29H32ClN5O3/c1-33(2)8-9-34-10-12-35(13-11-34)29(37)23-14-19(16-25(30)27(23)36)20-15-22-24(18-32-28(22)31-17-20)21-6-4-5-7-26(21)38-3/h4-7,14-18,36H,8-13H2,1-3H3,(H,31,32) |
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| InChIKey | BSVOCYSMDYMTDX-UHFFFAOYSA-N |
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| XLogP | 4.58 |
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| TPSA | 84.93 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 534.06 |
| LogP ≤ 5 | 4.58 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
Analyze [3-chloro-2-hydroxy-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methanone with MolForge
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Frequently Asked Questions
What is the IUPAC name of [3-chloro-2-hydroxy-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methanone?
The IUPAC name of [3-chloro-2-hydroxy-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methanone (CID 59700203) is [3-chloro-2-hydroxy-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methanone.
What is the SMILES notation for [3-chloro-2-hydroxy-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methanone?
The canonical SMILES for [3-chloro-2-hydroxy-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methanone is COc1ccccc1-c1c[nH]c2ncc(-c3cc(Cl)c(O)c(C(=O)N4CCN(CCN(C)C)CC4)c3)cc12.
What is the InChIKey of [3-chloro-2-hydroxy-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methanone?
The InChIKey is BSVOCYSMDYMTDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32ClN5O3/c1-33(2)8-9-34-10-12-35(13-11-34)29(37)23-14-19(16-25(30)27(23)36)20-15-22-24(18-32-28(22)31-17-20)21-6-4-5-7-26(21)38-3/h4-7,14-18,36H,8-13H2,1-3H3,(H,31,32).
What are the key properties of [3-chloro-2-hydroxy-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methanone?
[3-chloro-2-hydroxy-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methanone has a molecular weight of 534.06 g/mol, XLogP of 4.58, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-chloro-2-hydroxy-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methanone is sourced from PubChem (CID 59700203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).