About methyl 2-[2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-1-oxo-3H-isoindol-4-yl]benzoate
methyl 2-[2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-1-oxo-3H-isoindol-4-yl]benzoate (PubChem CID 170672770) has the molecular formula C34H29N7O3
and a molecular weight of 583.65 g/mol. Its IUPAC name is methyl 2-[2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-1-oxo-3H-isoindol-4-yl]benzoate.
Molecular Properties
| Compound Name | methyl 2-[2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-1-oxo-3H-isoindol-4-yl]benzoate |
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| PubChem CID | 170672770 |
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| Molecular Formula | C34H29N7O3 |
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| Molecular Weight | 583.65 g/mol |
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| Exact Mass | 583.23 |
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| IUPAC Name | methyl 2-[2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-1-oxo-3H-isoindol-4-yl]benzoate |
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| SMILES | COC(=O)c1ccccc1-c1cccc2c1CN(c1cccc3c(-c4nc(Nc5cc(C)n(C)n5)ncc4C)c[nH]c13)C2=O |
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| InChI | InChI=1S/C34H29N7O3/c1-19-16-36-34(37-29-15-20(2)40(3)39-29)38-30(19)26-17-35-31-23(26)12-8-14-28(31)41-18-27-22(11-7-13-24(27)32(41)42)21-9-5-6-10-25(21)33(43)44-4/h5-17,35H,18H2,1-4H3,(H,36,37,38,39) |
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| InChIKey | OQEJSMOHLZTKSH-UHFFFAOYSA-N |
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| XLogP | 6.33 |
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| TPSA | 118.03 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 44 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 583.65 |
| LogP ≤ 5 | 6.33 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
Analyze methyl 2-[2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-1-oxo-3H-isoindol-4-yl]benzoate with MolForge
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Frequently Asked Questions
What is the IUPAC name of methyl 2-[2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-1-oxo-3H-isoindol-4-yl]benzoate?
The IUPAC name of methyl 2-[2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-1-oxo-3H-isoindol-4-yl]benzoate (CID 170672770) is methyl 2-[2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-1-oxo-3H-isoindol-4-yl]benzoate.
What is the SMILES notation for methyl 2-[2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-1-oxo-3H-isoindol-4-yl]benzoate?
The canonical SMILES for methyl 2-[2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-1-oxo-3H-isoindol-4-yl]benzoate is COC(=O)c1ccccc1-c1cccc2c1CN(c1cccc3c(-c4nc(Nc5cc(C)n(C)n5)ncc4C)c[nH]c13)C2=O.
What is the InChIKey of methyl 2-[2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-1-oxo-3H-isoindol-4-yl]benzoate?
The InChIKey is OQEJSMOHLZTKSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H29N7O3/c1-19-16-36-34(37-29-15-20(2)40(3)39-29)38-30(19)26-17-35-31-23(26)12-8-14-28(31)41-18-27-22(11-7-13-24(27)32(41)42)21-9-5-6-10-25(21)33(43)44-4/h5-17,35H,18H2,1-4H3,(H,36,37,38,39).
What are the key properties of methyl 2-[2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-1-oxo-3H-isoindol-4-yl]benzoate?
methyl 2-[2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-1-oxo-3H-isoindol-4-yl]benzoate has a molecular weight of 583.65 g/mol, XLogP of 6.33, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-1-oxo-3H-isoindol-4-yl]benzoate is sourced from PubChem (CID 170672770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).