About 2-[2-(4-propan-2-ylsulfonylphenyl)-5-tritylpyrrolo[2,3-b]pyrazin-7-yl]-3-propyl-3H-isoindol-1-one
2-[2-(4-propan-2-ylsulfonylphenyl)-5-tritylpyrrolo[2,3-b]pyrazin-7-yl]-3-propyl-3H-isoindol-1-one (PubChem CID 71249074) has the molecular formula C45H40N4O3S
and a molecular weight of 716.91 g/mol. Its IUPAC name is 2-[2-(4-propan-2-ylsulfonylphenyl)-5-tritylpyrrolo[2,3-b]pyrazin-7-yl]-3-propyl-3H-isoindol-1-one.
Molecular Properties
| Compound Name | 2-[2-(4-propan-2-ylsulfonylphenyl)-5-tritylpyrrolo[2,3-b]pyrazin-7-yl]-3-propyl-3H-isoindol-1-one |
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| PubChem CID | 71249074 |
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| Molecular Formula | C45H40N4O3S |
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| Molecular Weight | 716.91 g/mol |
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| Exact Mass | 716.28 |
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| IUPAC Name | 2-[2-(4-propan-2-ylsulfonylphenyl)-5-tritylpyrrolo[2,3-b]pyrazin-7-yl]-3-propyl-3H-isoindol-1-one |
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| SMILES | CCCC1c2ccccc2C(=O)N1c1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)c2ncc(-c3ccc(S(=O)(=O)C(C)C)cc3)nc12 |
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| InChI | InChI=1S/C45H40N4O3S/c1-4-16-40-37-23-14-15-24-38(37)44(50)49(40)41-30-48(43-42(41)47-39(29-46-43)32-25-27-36(28-26-32)53(51,52)31(2)3)45(33-17-8-5-9-18-33,34-19-10-6-11-20-34)35-21-12-7-13-22-35/h5-15,17-31,40H,4,16H2,1-3H3 |
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| InChIKey | FAIUXMSTWQPYDW-UHFFFAOYSA-N |
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| XLogP | 9.62 |
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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 | 10 |
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| Heavy Atoms | 53 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 716.91 |
| LogP ≤ 5 | 9.62 |
| 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 2-[2-(4-propan-2-ylsulfonylphenyl)-5-tritylpyrrolo[2,3-b]pyrazin-7-yl]-3-propyl-3H-isoindol-1-one?
The IUPAC name of 2-[2-(4-propan-2-ylsulfonylphenyl)-5-tritylpyrrolo[2,3-b]pyrazin-7-yl]-3-propyl-3H-isoindol-1-one (CID 71249074) is 2-[2-(4-propan-2-ylsulfonylphenyl)-5-tritylpyrrolo[2,3-b]pyrazin-7-yl]-3-propyl-3H-isoindol-1-one.
What is the SMILES notation for 2-[2-(4-propan-2-ylsulfonylphenyl)-5-tritylpyrrolo[2,3-b]pyrazin-7-yl]-3-propyl-3H-isoindol-1-one?
The canonical SMILES for 2-[2-(4-propan-2-ylsulfonylphenyl)-5-tritylpyrrolo[2,3-b]pyrazin-7-yl]-3-propyl-3H-isoindol-1-one is CCCC1c2ccccc2C(=O)N1c1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)c2ncc(-c3ccc(S(=O)(=O)C(C)C)cc3)nc12.
What is the InChIKey of 2-[2-(4-propan-2-ylsulfonylphenyl)-5-tritylpyrrolo[2,3-b]pyrazin-7-yl]-3-propyl-3H-isoindol-1-one?
The InChIKey is FAIUXMSTWQPYDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H40N4O3S/c1-4-16-40-37-23-14-15-24-38(37)44(50)49(40)41-30-48(43-42(41)47-39(29-46-43)32-25-27-36(28-26-32)53(51,52)31(2)3)45(33-17-8-5-9-18-33,34-19-10-6-11-20-34)35-21-12-7-13-22-35/h5-15,17-31,40H,4,16H2,1-3H3.
What are the key properties of 2-[2-(4-propan-2-ylsulfonylphenyl)-5-tritylpyrrolo[2,3-b]pyrazin-7-yl]-3-propyl-3H-isoindol-1-one?
2-[2-(4-propan-2-ylsulfonylphenyl)-5-tritylpyrrolo[2,3-b]pyrazin-7-yl]-3-propyl-3H-isoindol-1-one has a molecular weight of 716.91 g/mol, XLogP of 9.62, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-propan-2-ylsulfonylphenyl)-5-tritylpyrrolo[2,3-b]pyrazin-7-yl]-3-propyl-3H-isoindol-1-one is sourced from PubChem (CID 71249074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).