About methyl 2-(5-chloro-2H-indazol-3-yl)-2-[[5-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]-3-pyridinyl]methylamino]acetate
methyl 2-(5-chloro-2H-indazol-3-yl)-2-[[5-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]-3-pyridinyl]methylamino]acetate (PubChem CID 118212969) has the molecular formula C29H26ClN5O3
and a molecular weight of 528.01 g/mol. Its IUPAC name is methyl 2-(5-chloro-2H-indazol-3-yl)-2-[[5-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]-3-pyridinyl]methylamino]acetate.
Molecular Properties
| Compound Name | methyl 2-(5-chloro-2H-indazol-3-yl)-2-[[5-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]-3-pyridinyl]methylamino]acetate |
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| PubChem CID | 118212969 |
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| Molecular Formula | C29H26ClN5O3 |
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| Molecular Weight | 528.01 g/mol |
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| Exact Mass | 527.17 |
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| IUPAC Name | methyl 2-(5-chloro-2H-indazol-3-yl)-2-[[5-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]-3-pyridinyl]methylamino]acetate |
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| SMILES | COC(=O)C(NCc1cncc(Cc2ccc(Cn3ccccc3=O)cc2)c1)c1[nH]nc2ccc(Cl)cc12 |
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| InChI | InChI=1S/C29H26ClN5O3/c1-38-29(37)28(27-24-14-23(30)9-10-25(24)33-34-27)32-17-22-13-21(15-31-16-22)12-19-5-7-20(8-6-19)18-35-11-3-2-4-26(35)36/h2-11,13-16,28,32H,12,17-18H2,1H3,(H,33,34) |
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| InChIKey | XMRXTQPIDQVZMI-UHFFFAOYSA-N |
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| XLogP | 4.42 |
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| TPSA | 101.90 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 9 |
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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 | 528.01 |
| LogP ≤ 5 | 4.42 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of methyl 2-(5-chloro-2H-indazol-3-yl)-2-[[5-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]-3-pyridinyl]methylamino]acetate?
The IUPAC name of methyl 2-(5-chloro-2H-indazol-3-yl)-2-[[5-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]-3-pyridinyl]methylamino]acetate (CID 118212969) is methyl 2-(5-chloro-2H-indazol-3-yl)-2-[[5-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]-3-pyridinyl]methylamino]acetate.
What is the SMILES notation for methyl 2-(5-chloro-2H-indazol-3-yl)-2-[[5-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]-3-pyridinyl]methylamino]acetate?
The canonical SMILES for methyl 2-(5-chloro-2H-indazol-3-yl)-2-[[5-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]-3-pyridinyl]methylamino]acetate is COC(=O)C(NCc1cncc(Cc2ccc(Cn3ccccc3=O)cc2)c1)c1[nH]nc2ccc(Cl)cc12.
What is the InChIKey of methyl 2-(5-chloro-2H-indazol-3-yl)-2-[[5-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]-3-pyridinyl]methylamino]acetate?
The InChIKey is XMRXTQPIDQVZMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26ClN5O3/c1-38-29(37)28(27-24-14-23(30)9-10-25(24)33-34-27)32-17-22-13-21(15-31-16-22)12-19-5-7-20(8-6-19)18-35-11-3-2-4-26(35)36/h2-11,13-16,28,32H,12,17-18H2,1H3,(H,33,34).
What are the key properties of methyl 2-(5-chloro-2H-indazol-3-yl)-2-[[5-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]-3-pyridinyl]methylamino]acetate?
methyl 2-(5-chloro-2H-indazol-3-yl)-2-[[5-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]-3-pyridinyl]methylamino]acetate has a molecular weight of 528.01 g/mol, XLogP of 4.42, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(5-chloro-2H-indazol-3-yl)-2-[[5-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]-3-pyridinyl]methylamino]acetate is sourced from PubChem (CID 118212969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).