About 2-[1-(benzenesulfonyl)-2-(4-morpholin-4-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-5-pyrrolidin-3-yloxybenzonitrile
2-[1-(benzenesulfonyl)-2-(4-morpholin-4-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-5-pyrrolidin-3-yloxybenzonitrile (PubChem CID 118537697) has the molecular formula C34H31N5O4S
and a molecular weight of 605.72 g/mol. Its IUPAC name is 2-[1-(benzenesulfonyl)-2-(4-morpholin-4-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-5-pyrrolidin-3-yloxybenzonitrile.
Molecular Properties
| Compound Name | 2-[1-(benzenesulfonyl)-2-(4-morpholin-4-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-5-pyrrolidin-3-yloxybenzonitrile |
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| PubChem CID | 118537697 |
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| Molecular Formula | C34H31N5O4S |
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| Molecular Weight | 605.72 g/mol |
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| Exact Mass | 605.21 |
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| IUPAC Name | 2-[1-(benzenesulfonyl)-2-(4-morpholin-4-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-5-pyrrolidin-3-yloxybenzonitrile |
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| SMILES | N#Cc1cc(OC2CCNC2)ccc1-c1ccnc2c1cc(-c1ccc(N3CCOCC3)cc1)n2S(=O)(=O)c1ccccc1 |
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| InChI | InChI=1S/C34H31N5O4S/c35-22-25-20-27(43-28-12-14-36-23-28)10-11-30(25)31-13-15-37-34-32(31)21-33(39(34)44(40,41)29-4-2-1-3-5-29)24-6-8-26(9-7-24)38-16-18-42-19-17-38/h1-11,13,15,20-21,28,36H,12,14,16-19,23H2 |
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| InChIKey | OMXCEYPPJSIVEO-UHFFFAOYSA-N |
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| XLogP | 5.06 |
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| TPSA | 109.48 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 7 |
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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 | 605.72 |
| LogP ≤ 5 | 5.06 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 9 |
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 2-[1-(benzenesulfonyl)-2-(4-morpholin-4-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-5-pyrrolidin-3-yloxybenzonitrile?
The IUPAC name of 2-[1-(benzenesulfonyl)-2-(4-morpholin-4-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-5-pyrrolidin-3-yloxybenzonitrile (CID 118537697) is 2-[1-(benzenesulfonyl)-2-(4-morpholin-4-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-5-pyrrolidin-3-yloxybenzonitrile.
What is the SMILES notation for 2-[1-(benzenesulfonyl)-2-(4-morpholin-4-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-5-pyrrolidin-3-yloxybenzonitrile?
The canonical SMILES for 2-[1-(benzenesulfonyl)-2-(4-morpholin-4-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-5-pyrrolidin-3-yloxybenzonitrile is N#Cc1cc(OC2CCNC2)ccc1-c1ccnc2c1cc(-c1ccc(N3CCOCC3)cc1)n2S(=O)(=O)c1ccccc1.
What is the InChIKey of 2-[1-(benzenesulfonyl)-2-(4-morpholin-4-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-5-pyrrolidin-3-yloxybenzonitrile?
The InChIKey is OMXCEYPPJSIVEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H31N5O4S/c35-22-25-20-27(43-28-12-14-36-23-28)10-11-30(25)31-13-15-37-34-32(31)21-33(39(34)44(40,41)29-4-2-1-3-5-29)24-6-8-26(9-7-24)38-16-18-42-19-17-38/h1-11,13,15,20-21,28,36H,12,14,16-19,23H2.
What are the key properties of 2-[1-(benzenesulfonyl)-2-(4-morpholin-4-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-5-pyrrolidin-3-yloxybenzonitrile?
2-[1-(benzenesulfonyl)-2-(4-morpholin-4-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-5-pyrrolidin-3-yloxybenzonitrile has a molecular weight of 605.72 g/mol, XLogP of 5.06, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(benzenesulfonyl)-2-(4-morpholin-4-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-5-pyrrolidin-3-yloxybenzonitrile is sourced from PubChem (CID 118537697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).