About 2-[[1-(benzenesulfonyl)-4-[1-ethyl-3-(4-nitrophenyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridin-2-yl]methyl-ethylamino]ethanol
2-[[1-(benzenesulfonyl)-4-[1-ethyl-3-(4-nitrophenyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridin-2-yl]methyl-ethylamino]ethanol (PubChem CID 69000627) has the molecular formula C29H30N6O5S
and a molecular weight of 574.66 g/mol. Its IUPAC name is 2-[[1-(benzenesulfonyl)-4-[1-ethyl-3-(4-nitrophenyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridin-2-yl]methyl-ethylamino]ethanol.
Molecular Properties
| Compound Name | 2-[[1-(benzenesulfonyl)-4-[1-ethyl-3-(4-nitrophenyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridin-2-yl]methyl-ethylamino]ethanol |
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| PubChem CID | 69000627 |
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| Molecular Formula | C29H30N6O5S |
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| Molecular Weight | 574.66 g/mol |
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| Exact Mass | 574.20 |
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| IUPAC Name | 2-[[1-(benzenesulfonyl)-4-[1-ethyl-3-(4-nitrophenyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridin-2-yl]methyl-ethylamino]ethanol |
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| SMILES | CCN(CCO)Cc1cc2c(-c3cn(CC)nc3-c3ccc([N+](=O)[O-])cc3)ccnc2n1S(=O)(=O)c1ccccc1 |
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| InChI | InChI=1S/C29H30N6O5S/c1-3-32(16-17-36)19-23-18-26-25(14-15-30-29(26)34(23)41(39,40)24-8-6-5-7-9-24)27-20-33(4-2)31-28(27)21-10-12-22(13-11-21)35(37)38/h5-15,18,20,36H,3-4,16-17,19H2,1-2H3 |
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| InChIKey | RXXOIESOAFLECX-UHFFFAOYSA-N |
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| XLogP | 4.55 |
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| TPSA | 136.39 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 10 |
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| Rotatable Bonds | 11 |
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| Heavy Atoms | 41 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 574.66 |
| LogP ≤ 5 | 4.55 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 10 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-[[1-(benzenesulfonyl)-4-[1-ethyl-3-(4-nitrophenyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridin-2-yl]methyl-ethylamino]ethanol?
The IUPAC name of 2-[[1-(benzenesulfonyl)-4-[1-ethyl-3-(4-nitrophenyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridin-2-yl]methyl-ethylamino]ethanol (CID 69000627) is 2-[[1-(benzenesulfonyl)-4-[1-ethyl-3-(4-nitrophenyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridin-2-yl]methyl-ethylamino]ethanol.
What is the SMILES notation for 2-[[1-(benzenesulfonyl)-4-[1-ethyl-3-(4-nitrophenyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridin-2-yl]methyl-ethylamino]ethanol?
The canonical SMILES for 2-[[1-(benzenesulfonyl)-4-[1-ethyl-3-(4-nitrophenyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridin-2-yl]methyl-ethylamino]ethanol is CCN(CCO)Cc1cc2c(-c3cn(CC)nc3-c3ccc([N+](=O)[O-])cc3)ccnc2n1S(=O)(=O)c1ccccc1.
What is the InChIKey of 2-[[1-(benzenesulfonyl)-4-[1-ethyl-3-(4-nitrophenyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridin-2-yl]methyl-ethylamino]ethanol?
The InChIKey is RXXOIESOAFLECX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N6O5S/c1-3-32(16-17-36)19-23-18-26-25(14-15-30-29(26)34(23)41(39,40)24-8-6-5-7-9-24)27-20-33(4-2)31-28(27)21-10-12-22(13-11-21)35(37)38/h5-15,18,20,36H,3-4,16-17,19H2,1-2H3.
What are the key properties of 2-[[1-(benzenesulfonyl)-4-[1-ethyl-3-(4-nitrophenyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridin-2-yl]methyl-ethylamino]ethanol?
2-[[1-(benzenesulfonyl)-4-[1-ethyl-3-(4-nitrophenyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridin-2-yl]methyl-ethylamino]ethanol has a molecular weight of 574.66 g/mol, XLogP of 4.55, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(benzenesulfonyl)-4-[1-ethyl-3-(4-nitrophenyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridin-2-yl]methyl-ethylamino]ethanol is sourced from PubChem (CID 69000627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).