About 7-chloro-2-[2-(4-propan-2-ylsulfonylphenyl)-5-tritylpyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one
7-chloro-2-[2-(4-propan-2-ylsulfonylphenyl)-5-tritylpyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one (PubChem CID 71143622) has the molecular formula C42H33ClN4O3S
and a molecular weight of 709.27 g/mol. Its IUPAC name is 7-chloro-2-[2-(4-propan-2-ylsulfonylphenyl)-5-tritylpyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one.
Molecular Properties
| Compound Name | 7-chloro-2-[2-(4-propan-2-ylsulfonylphenyl)-5-tritylpyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one |
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| PubChem CID | 71143622 |
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| Molecular Formula | C42H33ClN4O3S |
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| Molecular Weight | 709.27 g/mol |
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| Exact Mass | 708.20 |
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| IUPAC Name | 7-chloro-2-[2-(4-propan-2-ylsulfonylphenyl)-5-tritylpyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one |
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| SMILES | CC(C)S(=O)(=O)c1ccc(-c2cnc3c(n2)c(N2Cc4cccc(Cl)c4C2=O)cn3C(c2ccccc2)(c2ccccc2)c2ccccc2)cc1 |
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| InChI | InChI=1S/C42H33ClN4O3S/c1-28(2)51(49,50)34-23-21-29(22-24-34)36-25-44-40-39(45-36)37(46-26-30-13-12-20-35(43)38(30)41(46)48)27-47(40)42(31-14-6-3-7-15-31,32-16-8-4-9-17-32)33-18-10-5-11-19-33/h3-25,27-28H,26H2,1-2H3 |
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| InChIKey | BGRVHAXYSRDVAH-UHFFFAOYSA-N |
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| XLogP | 8.93 |
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| TPSA | 85.16 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 51 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 709.27 |
| LogP ≤ 5 | 8.93 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 7-chloro-2-[2-(4-propan-2-ylsulfonylphenyl)-5-tritylpyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one?
The IUPAC name of 7-chloro-2-[2-(4-propan-2-ylsulfonylphenyl)-5-tritylpyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one (CID 71143622) is 7-chloro-2-[2-(4-propan-2-ylsulfonylphenyl)-5-tritylpyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one.
What is the SMILES notation for 7-chloro-2-[2-(4-propan-2-ylsulfonylphenyl)-5-tritylpyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one?
The canonical SMILES for 7-chloro-2-[2-(4-propan-2-ylsulfonylphenyl)-5-tritylpyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one is CC(C)S(=O)(=O)c1ccc(-c2cnc3c(n2)c(N2Cc4cccc(Cl)c4C2=O)cn3C(c2ccccc2)(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 7-chloro-2-[2-(4-propan-2-ylsulfonylphenyl)-5-tritylpyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one?
The InChIKey is BGRVHAXYSRDVAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H33ClN4O3S/c1-28(2)51(49,50)34-23-21-29(22-24-34)36-25-44-40-39(45-36)37(46-26-30-13-12-20-35(43)38(30)41(46)48)27-47(40)42(31-14-6-3-7-15-31,32-16-8-4-9-17-32)33-18-10-5-11-19-33/h3-25,27-28H,26H2,1-2H3.
What are the key properties of 7-chloro-2-[2-(4-propan-2-ylsulfonylphenyl)-5-tritylpyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one?
7-chloro-2-[2-(4-propan-2-ylsulfonylphenyl)-5-tritylpyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one has a molecular weight of 709.27 g/mol, XLogP of 8.93, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-2-[2-(4-propan-2-ylsulfonylphenyl)-5-tritylpyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one is sourced from PubChem (CID 71143622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).