About 5-[1-(benzenesulfonyl)-2-(4-morpholin-4-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-2-propan-2-yloxybenzonitrile
5-[1-(benzenesulfonyl)-2-(4-morpholin-4-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-2-propan-2-yloxybenzonitrile (PubChem CID 118552021) has the molecular formula C33H30N4O4S
and a molecular weight of 578.69 g/mol. Its IUPAC name is 5-[1-(benzenesulfonyl)-2-(4-morpholin-4-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-2-propan-2-yloxybenzonitrile.
Molecular Properties
| Compound Name | 5-[1-(benzenesulfonyl)-2-(4-morpholin-4-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-2-propan-2-yloxybenzonitrile |
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| PubChem CID | 118552021 |
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| Molecular Formula | C33H30N4O4S |
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| Molecular Weight | 578.69 g/mol |
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| Exact Mass | 578.20 |
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| IUPAC Name | 5-[1-(benzenesulfonyl)-2-(4-morpholin-4-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-2-propan-2-yloxybenzonitrile |
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| SMILES | CC(C)Oc1ccc(-c2ccnc3c2cc(-c2ccc(N4CCOCC4)cc2)n3S(=O)(=O)c2ccccc2)cc1C#N |
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| InChI | InChI=1S/C33H30N4O4S/c1-23(2)41-32-13-10-25(20-26(32)22-34)29-14-15-35-33-30(29)21-31(37(33)42(38,39)28-6-4-3-5-7-28)24-8-11-27(12-9-24)36-16-18-40-19-17-36/h3-15,20-21,23H,16-19H2,1-2H3 |
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| InChIKey | LJTJJRQAXBXWPF-UHFFFAOYSA-N |
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| XLogP | 6.10 |
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| TPSA | 97.45 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 42 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 578.69 |
| LogP ≤ 5 | 6.10 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'anil_di_alk_G(9)', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 5-[1-(benzenesulfonyl)-2-(4-morpholin-4-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-2-propan-2-yloxybenzonitrile?
The IUPAC name of 5-[1-(benzenesulfonyl)-2-(4-morpholin-4-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-2-propan-2-yloxybenzonitrile (CID 118552021) is 5-[1-(benzenesulfonyl)-2-(4-morpholin-4-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-2-propan-2-yloxybenzonitrile.
What is the SMILES notation for 5-[1-(benzenesulfonyl)-2-(4-morpholin-4-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-2-propan-2-yloxybenzonitrile?
The canonical SMILES for 5-[1-(benzenesulfonyl)-2-(4-morpholin-4-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-2-propan-2-yloxybenzonitrile is CC(C)Oc1ccc(-c2ccnc3c2cc(-c2ccc(N4CCOCC4)cc2)n3S(=O)(=O)c2ccccc2)cc1C#N.
What is the InChIKey of 5-[1-(benzenesulfonyl)-2-(4-morpholin-4-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-2-propan-2-yloxybenzonitrile?
The InChIKey is LJTJJRQAXBXWPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30N4O4S/c1-23(2)41-32-13-10-25(20-26(32)22-34)29-14-15-35-33-30(29)21-31(37(33)42(38,39)28-6-4-3-5-7-28)24-8-11-27(12-9-24)36-16-18-40-19-17-36/h3-15,20-21,23H,16-19H2,1-2H3.
What are the key properties of 5-[1-(benzenesulfonyl)-2-(4-morpholin-4-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-2-propan-2-yloxybenzonitrile?
5-[1-(benzenesulfonyl)-2-(4-morpholin-4-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-2-propan-2-yloxybenzonitrile has a molecular weight of 578.69 g/mol, XLogP of 6.10, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(benzenesulfonyl)-2-(4-morpholin-4-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-2-propan-2-yloxybenzonitrile is sourced from PubChem (CID 118552021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).