About 5-[2-hydroxy-3-[2-hydroxyethyl(methyl)amino]propyl]-1-(4-nitrophenyl)-2-oxopyrido[3,2-b]indole-3-carbonitrile
5-[2-hydroxy-3-[2-hydroxyethyl(methyl)amino]propyl]-1-(4-nitrophenyl)-2-oxopyrido[3,2-b]indole-3-carbonitrile (PubChem CID 58988032) has the molecular formula C24H23N5O5
and a molecular weight of 461.48 g/mol. Its IUPAC name is 5-[2-hydroxy-3-[2-hydroxyethyl(methyl)amino]propyl]-1-(4-nitrophenyl)-2-oxopyrido[3,2-b]indole-3-carbonitrile.
Molecular Properties
| Compound Name | 5-[2-hydroxy-3-[2-hydroxyethyl(methyl)amino]propyl]-1-(4-nitrophenyl)-2-oxopyrido[3,2-b]indole-3-carbonitrile |
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| PubChem CID | 58988032 |
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| Molecular Formula | C24H23N5O5 |
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| Molecular Weight | 461.48 g/mol |
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| Exact Mass | 461.17 |
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| IUPAC Name | 5-[2-hydroxy-3-[2-hydroxyethyl(methyl)amino]propyl]-1-(4-nitrophenyl)-2-oxopyrido[3,2-b]indole-3-carbonitrile |
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| SMILES | CN(CCO)CC(O)Cn1c2ccccc2c2c1cc(C#N)c(=O)n2-c1ccc([N+](=O)[O-])cc1 |
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| InChI | InChI=1S/C24H23N5O5/c1-26(10-11-30)14-19(31)15-27-21-5-3-2-4-20(21)23-22(27)12-16(13-25)24(32)28(23)17-6-8-18(9-7-17)29(33)34/h2-9,12,19,30-31H,10-11,14-15H2,1H3 |
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| InChIKey | CKUVUJPZZMCKMH-UHFFFAOYSA-N |
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| XLogP | 2.01 |
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| TPSA | 137.56 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 34 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 461.48 |
| LogP ≤ 5 | 2.01 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 9 |
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 5-[2-hydroxy-3-[2-hydroxyethyl(methyl)amino]propyl]-1-(4-nitrophenyl)-2-oxopyrido[3,2-b]indole-3-carbonitrile?
The IUPAC name of 5-[2-hydroxy-3-[2-hydroxyethyl(methyl)amino]propyl]-1-(4-nitrophenyl)-2-oxopyrido[3,2-b]indole-3-carbonitrile (CID 58988032) is 5-[2-hydroxy-3-[2-hydroxyethyl(methyl)amino]propyl]-1-(4-nitrophenyl)-2-oxopyrido[3,2-b]indole-3-carbonitrile.
What is the SMILES notation for 5-[2-hydroxy-3-[2-hydroxyethyl(methyl)amino]propyl]-1-(4-nitrophenyl)-2-oxopyrido[3,2-b]indole-3-carbonitrile?
The canonical SMILES for 5-[2-hydroxy-3-[2-hydroxyethyl(methyl)amino]propyl]-1-(4-nitrophenyl)-2-oxopyrido[3,2-b]indole-3-carbonitrile is CN(CCO)CC(O)Cn1c2ccccc2c2c1cc(C#N)c(=O)n2-c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 5-[2-hydroxy-3-[2-hydroxyethyl(methyl)amino]propyl]-1-(4-nitrophenyl)-2-oxopyrido[3,2-b]indole-3-carbonitrile?
The InChIKey is CKUVUJPZZMCKMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N5O5/c1-26(10-11-30)14-19(31)15-27-21-5-3-2-4-20(21)23-22(27)12-16(13-25)24(32)28(23)17-6-8-18(9-7-17)29(33)34/h2-9,12,19,30-31H,10-11,14-15H2,1H3.
What are the key properties of 5-[2-hydroxy-3-[2-hydroxyethyl(methyl)amino]propyl]-1-(4-nitrophenyl)-2-oxopyrido[3,2-b]indole-3-carbonitrile?
5-[2-hydroxy-3-[2-hydroxyethyl(methyl)amino]propyl]-1-(4-nitrophenyl)-2-oxopyrido[3,2-b]indole-3-carbonitrile has a molecular weight of 461.48 g/mol, XLogP of 2.01, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-hydroxy-3-[2-hydroxyethyl(methyl)amino]propyl]-1-(4-nitrophenyl)-2-oxopyrido[3,2-b]indole-3-carbonitrile is sourced from PubChem (CID 58988032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).