About 5-[2-[4-[2-amino-3-(1H-indol-3-yl)propanoyl]piperazin-1-yl]phenyl]-N-(3-pyrrolidin-1-ylpropyl)pyridine-3-carboxamide
5-[2-[4-[2-amino-3-(1H-indol-3-yl)propanoyl]piperazin-1-yl]phenyl]-N-(3-pyrrolidin-1-ylpropyl)pyridine-3-carboxamide (PubChem CID 162672287) has the molecular formula C34H41N7O2
and a molecular weight of 579.75 g/mol. Its IUPAC name is 5-[2-[4-[2-amino-3-(1H-indol-3-yl)propanoyl]piperazin-1-yl]phenyl]-N-(3-pyrrolidin-1-ylpropyl)pyridine-3-carboxamide.
Molecular Properties
| Compound Name | 5-[2-[4-[2-amino-3-(1H-indol-3-yl)propanoyl]piperazin-1-yl]phenyl]-N-(3-pyrrolidin-1-ylpropyl)pyridine-3-carboxamide |
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| PubChem CID | 162672287 |
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| Molecular Formula | C34H41N7O2 |
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| Molecular Weight | 579.75 g/mol |
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| Exact Mass | 579.33 |
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| IUPAC Name | 5-[2-[4-[2-amino-3-(1H-indol-3-yl)propanoyl]piperazin-1-yl]phenyl]-N-(3-pyrrolidin-1-ylpropyl)pyridine-3-carboxamide |
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| SMILES | NC(Cc1c[nH]c2ccccc12)C(=O)N1CCN(c2ccccc2-c2cncc(C(=O)NCCCN3CCCC3)c2)CC1 |
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| InChI | InChI=1S/C34H41N7O2/c35-30(21-26-24-38-31-10-3-1-8-28(26)31)34(43)41-18-16-40(17-19-41)32-11-4-2-9-29(32)25-20-27(23-36-22-25)33(42)37-12-7-15-39-13-5-6-14-39/h1-4,8-11,20,22-24,30,38H,5-7,12-19,21,35H2,(H,37,42) |
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| InChIKey | CNWGYVPKCHOGKT-UHFFFAOYSA-N |
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| XLogP | 3.66 |
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| TPSA | 110.59 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 43 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 579.75 |
| LogP ≤ 5 | 3.66 |
| H-Bond Donors ≤ 5 | 3 |
| 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-[2-[4-[2-amino-3-(1H-indol-3-yl)propanoyl]piperazin-1-yl]phenyl]-N-(3-pyrrolidin-1-ylpropyl)pyridine-3-carboxamide?
The IUPAC name of 5-[2-[4-[2-amino-3-(1H-indol-3-yl)propanoyl]piperazin-1-yl]phenyl]-N-(3-pyrrolidin-1-ylpropyl)pyridine-3-carboxamide (CID 162672287) is 5-[2-[4-[2-amino-3-(1H-indol-3-yl)propanoyl]piperazin-1-yl]phenyl]-N-(3-pyrrolidin-1-ylpropyl)pyridine-3-carboxamide.
What is the SMILES notation for 5-[2-[4-[2-amino-3-(1H-indol-3-yl)propanoyl]piperazin-1-yl]phenyl]-N-(3-pyrrolidin-1-ylpropyl)pyridine-3-carboxamide?
The canonical SMILES for 5-[2-[4-[2-amino-3-(1H-indol-3-yl)propanoyl]piperazin-1-yl]phenyl]-N-(3-pyrrolidin-1-ylpropyl)pyridine-3-carboxamide is NC(Cc1c[nH]c2ccccc12)C(=O)N1CCN(c2ccccc2-c2cncc(C(=O)NCCCN3CCCC3)c2)CC1.
What is the InChIKey of 5-[2-[4-[2-amino-3-(1H-indol-3-yl)propanoyl]piperazin-1-yl]phenyl]-N-(3-pyrrolidin-1-ylpropyl)pyridine-3-carboxamide?
The InChIKey is CNWGYVPKCHOGKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H41N7O2/c35-30(21-26-24-38-31-10-3-1-8-28(26)31)34(43)41-18-16-40(17-19-41)32-11-4-2-9-29(32)25-20-27(23-36-22-25)33(42)37-12-7-15-39-13-5-6-14-39/h1-4,8-11,20,22-24,30,38H,5-7,12-19,21,35H2,(H,37,42).
What are the key properties of 5-[2-[4-[2-amino-3-(1H-indol-3-yl)propanoyl]piperazin-1-yl]phenyl]-N-(3-pyrrolidin-1-ylpropyl)pyridine-3-carboxamide?
5-[2-[4-[2-amino-3-(1H-indol-3-yl)propanoyl]piperazin-1-yl]phenyl]-N-(3-pyrrolidin-1-ylpropyl)pyridine-3-carboxamide has a molecular weight of 579.75 g/mol, XLogP of 3.66, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[4-[2-amino-3-(1H-indol-3-yl)propanoyl]piperazin-1-yl]phenyl]-N-(3-pyrrolidin-1-ylpropyl)pyridine-3-carboxamide is sourced from PubChem (CID 162672287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).