About 5-[1-(benzenesulfonyl)-2-[3-[(dimethylamino)methyl]phenyl]pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile
5-[1-(benzenesulfonyl)-2-[3-[(dimethylamino)methyl]phenyl]pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile (PubChem CID 118552015) has the molecular formula C34H32N4O4S
and a molecular weight of 592.72 g/mol. Its IUPAC name is 5-[1-(benzenesulfonyl)-2-[3-[(dimethylamino)methyl]phenyl]pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile.
Molecular Properties
| Compound Name | 5-[1-(benzenesulfonyl)-2-[3-[(dimethylamino)methyl]phenyl]pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile |
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| PubChem CID | 118552015 |
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| Molecular Formula | C34H32N4O4S |
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| Molecular Weight | 592.72 g/mol |
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| Exact Mass | 592.21 |
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| IUPAC Name | 5-[1-(benzenesulfonyl)-2-[3-[(dimethylamino)methyl]phenyl]pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile |
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| SMILES | CN(C)Cc1cccc(-c2cc3c(-c4ccc(OC5CCOCC5)c(C#N)c4)ccnc3n2S(=O)(=O)c2ccccc2)c1 |
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| InChI | InChI=1S/C34H32N4O4S/c1-37(2)23-24-7-6-8-26(19-24)32-21-31-30(13-16-36-34(31)38(32)43(39,40)29-9-4-3-5-10-29)25-11-12-33(27(20-25)22-35)42-28-14-17-41-18-15-28/h3-13,16,19-21,28H,14-15,17-18,23H2,1-2H3 |
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| InChIKey | DNQBODCWRGGOPW-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 | 8 |
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| Heavy Atoms | 43 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 592.72 |
| LogP ≤ 5 | 6.10 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 8 |
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Frequently Asked Questions
What is the IUPAC name of 5-[1-(benzenesulfonyl)-2-[3-[(dimethylamino)methyl]phenyl]pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile?
The IUPAC name of 5-[1-(benzenesulfonyl)-2-[3-[(dimethylamino)methyl]phenyl]pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile (CID 118552015) is 5-[1-(benzenesulfonyl)-2-[3-[(dimethylamino)methyl]phenyl]pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile.
What is the SMILES notation for 5-[1-(benzenesulfonyl)-2-[3-[(dimethylamino)methyl]phenyl]pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile?
The canonical SMILES for 5-[1-(benzenesulfonyl)-2-[3-[(dimethylamino)methyl]phenyl]pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile is CN(C)Cc1cccc(-c2cc3c(-c4ccc(OC5CCOCC5)c(C#N)c4)ccnc3n2S(=O)(=O)c2ccccc2)c1.
What is the InChIKey of 5-[1-(benzenesulfonyl)-2-[3-[(dimethylamino)methyl]phenyl]pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile?
The InChIKey is DNQBODCWRGGOPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H32N4O4S/c1-37(2)23-24-7-6-8-26(19-24)32-21-31-30(13-16-36-34(31)38(32)43(39,40)29-9-4-3-5-10-29)25-11-12-33(27(20-25)22-35)42-28-14-17-41-18-15-28/h3-13,16,19-21,28H,14-15,17-18,23H2,1-2H3.
What are the key properties of 5-[1-(benzenesulfonyl)-2-[3-[(dimethylamino)methyl]phenyl]pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile?
5-[1-(benzenesulfonyl)-2-[3-[(dimethylamino)methyl]phenyl]pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile has a molecular weight of 592.72 g/mol, XLogP of 6.10, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(benzenesulfonyl)-2-[3-[(dimethylamino)methyl]phenyl]pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile is sourced from PubChem (CID 118552015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).