About 5-[5-[(3-hydroxypropylamino)methyl]-1-benzofuran-2-yl]-4-[(4-methyl-1H-indol-5-yl)amino]pyridine-3-carbonitrile
5-[5-[(3-hydroxypropylamino)methyl]-1-benzofuran-2-yl]-4-[(4-methyl-1H-indol-5-yl)amino]pyridine-3-carbonitrile (PubChem CID 45485734) has the molecular formula C27H25N5O2
and a molecular weight of 451.53 g/mol. Its IUPAC name is 5-[5-[(3-hydroxypropylamino)methyl]-1-benzofuran-2-yl]-4-[(4-methyl-1H-indol-5-yl)amino]pyridine-3-carbonitrile.
Molecular Properties
| Compound Name | 5-[5-[(3-hydroxypropylamino)methyl]-1-benzofuran-2-yl]-4-[(4-methyl-1H-indol-5-yl)amino]pyridine-3-carbonitrile |
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| PubChem CID | 45485734 |
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| Molecular Formula | C27H25N5O2 |
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| Molecular Weight | 451.53 g/mol |
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| Exact Mass | 451.20 |
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| IUPAC Name | 5-[5-[(3-hydroxypropylamino)methyl]-1-benzofuran-2-yl]-4-[(4-methyl-1H-indol-5-yl)amino]pyridine-3-carbonitrile |
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| SMILES | Cc1c(Nc2c(C#N)cncc2-c2cc3cc(CNCCCO)ccc3o2)ccc2[nH]ccc12 |
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| InChI | InChI=1S/C27H25N5O2/c1-17-21-7-9-31-24(21)5-4-23(17)32-27-20(13-28)15-30-16-22(27)26-12-19-11-18(3-6-25(19)34-26)14-29-8-2-10-33/h3-7,9,11-12,15-16,29,31,33H,2,8,10,14H2,1H3,(H,30,32) |
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| InChIKey | IWPNPNGPAZFVCZ-UHFFFAOYSA-N |
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| XLogP | 5.37 |
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| TPSA | 109.90 Ų |
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| H-Bond Donors | 4 |
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| H-Bond Acceptors | 6 |
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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
1 violation
| Rule | Value |
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| MW ≤ 500 | 451.53 |
| LogP ≤ 5 | 5.37 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 5-[5-[(3-hydroxypropylamino)methyl]-1-benzofuran-2-yl]-4-[(4-methyl-1H-indol-5-yl)amino]pyridine-3-carbonitrile?
The IUPAC name of 5-[5-[(3-hydroxypropylamino)methyl]-1-benzofuran-2-yl]-4-[(4-methyl-1H-indol-5-yl)amino]pyridine-3-carbonitrile (CID 45485734) is 5-[5-[(3-hydroxypropylamino)methyl]-1-benzofuran-2-yl]-4-[(4-methyl-1H-indol-5-yl)amino]pyridine-3-carbonitrile.
What is the SMILES notation for 5-[5-[(3-hydroxypropylamino)methyl]-1-benzofuran-2-yl]-4-[(4-methyl-1H-indol-5-yl)amino]pyridine-3-carbonitrile?
The canonical SMILES for 5-[5-[(3-hydroxypropylamino)methyl]-1-benzofuran-2-yl]-4-[(4-methyl-1H-indol-5-yl)amino]pyridine-3-carbonitrile is Cc1c(Nc2c(C#N)cncc2-c2cc3cc(CNCCCO)ccc3o2)ccc2[nH]ccc12.
What is the InChIKey of 5-[5-[(3-hydroxypropylamino)methyl]-1-benzofuran-2-yl]-4-[(4-methyl-1H-indol-5-yl)amino]pyridine-3-carbonitrile?
The InChIKey is IWPNPNGPAZFVCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N5O2/c1-17-21-7-9-31-24(21)5-4-23(17)32-27-20(13-28)15-30-16-22(27)26-12-19-11-18(3-6-25(19)34-26)14-29-8-2-10-33/h3-7,9,11-12,15-16,29,31,33H,2,8,10,14H2,1H3,(H,30,32).
What are the key properties of 5-[5-[(3-hydroxypropylamino)methyl]-1-benzofuran-2-yl]-4-[(4-methyl-1H-indol-5-yl)amino]pyridine-3-carbonitrile?
5-[5-[(3-hydroxypropylamino)methyl]-1-benzofuran-2-yl]-4-[(4-methyl-1H-indol-5-yl)amino]pyridine-3-carbonitrile has a molecular weight of 451.53 g/mol, XLogP of 5.37, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[(3-hydroxypropylamino)methyl]-1-benzofuran-2-yl]-4-[(4-methyl-1H-indol-5-yl)amino]pyridine-3-carbonitrile is sourced from PubChem (CID 45485734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).