About 2-[2-[4-[2-(1H-indol-3-yl)ethyl]piperazin-1-yl]phenyl]-N-(3-pyrrolidin-1-ylpropyl)pyridine-4-carboxamide
2-[2-[4-[2-(1H-indol-3-yl)ethyl]piperazin-1-yl]phenyl]-N-(3-pyrrolidin-1-ylpropyl)pyridine-4-carboxamide (PubChem CID 162668578) has the molecular formula C33H40N6O
and a molecular weight of 536.72 g/mol. Its IUPAC name is 2-[2-[4-[2-(1H-indol-3-yl)ethyl]piperazin-1-yl]phenyl]-N-(3-pyrrolidin-1-ylpropyl)pyridine-4-carboxamide.
Molecular Properties
| Compound Name | 2-[2-[4-[2-(1H-indol-3-yl)ethyl]piperazin-1-yl]phenyl]-N-(3-pyrrolidin-1-ylpropyl)pyridine-4-carboxamide |
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| PubChem CID | 162668578 |
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| Molecular Formula | C33H40N6O |
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| Molecular Weight | 536.72 g/mol |
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| Exact Mass | 536.33 |
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| IUPAC Name | 2-[2-[4-[2-(1H-indol-3-yl)ethyl]piperazin-1-yl]phenyl]-N-(3-pyrrolidin-1-ylpropyl)pyridine-4-carboxamide |
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| SMILES | O=C(NCCCN1CCCC1)c1ccnc(-c2ccccc2N2CCN(CCc3c[nH]c4ccccc34)CC2)c1 |
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| InChI | InChI=1S/C33H40N6O/c40-33(35-14-7-18-37-16-5-6-17-37)26-12-15-34-31(24-26)29-9-2-4-11-32(29)39-22-20-38(21-23-39)19-13-27-25-36-30-10-3-1-8-28(27)30/h1-4,8-12,15,24-25,36H,5-7,13-14,16-23H2,(H,35,40) |
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| InChIKey | ZRGMZIXVBWLLHA-UHFFFAOYSA-N |
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| XLogP | 4.81 |
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| TPSA | 67.50 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 40 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 536.72 |
| LogP ≤ 5 | 4.81 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 5 |
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 2-[2-[4-[2-(1H-indol-3-yl)ethyl]piperazin-1-yl]phenyl]-N-(3-pyrrolidin-1-ylpropyl)pyridine-4-carboxamide?
The IUPAC name of 2-[2-[4-[2-(1H-indol-3-yl)ethyl]piperazin-1-yl]phenyl]-N-(3-pyrrolidin-1-ylpropyl)pyridine-4-carboxamide (CID 162668578) is 2-[2-[4-[2-(1H-indol-3-yl)ethyl]piperazin-1-yl]phenyl]-N-(3-pyrrolidin-1-ylpropyl)pyridine-4-carboxamide.
What is the SMILES notation for 2-[2-[4-[2-(1H-indol-3-yl)ethyl]piperazin-1-yl]phenyl]-N-(3-pyrrolidin-1-ylpropyl)pyridine-4-carboxamide?
The canonical SMILES for 2-[2-[4-[2-(1H-indol-3-yl)ethyl]piperazin-1-yl]phenyl]-N-(3-pyrrolidin-1-ylpropyl)pyridine-4-carboxamide is O=C(NCCCN1CCCC1)c1ccnc(-c2ccccc2N2CCN(CCc3c[nH]c4ccccc34)CC2)c1.
What is the InChIKey of 2-[2-[4-[2-(1H-indol-3-yl)ethyl]piperazin-1-yl]phenyl]-N-(3-pyrrolidin-1-ylpropyl)pyridine-4-carboxamide?
The InChIKey is ZRGMZIXVBWLLHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40N6O/c40-33(35-14-7-18-37-16-5-6-17-37)26-12-15-34-31(24-26)29-9-2-4-11-32(29)39-22-20-38(21-23-39)19-13-27-25-36-30-10-3-1-8-28(27)30/h1-4,8-12,15,24-25,36H,5-7,13-14,16-23H2,(H,35,40).
What are the key properties of 2-[2-[4-[2-(1H-indol-3-yl)ethyl]piperazin-1-yl]phenyl]-N-(3-pyrrolidin-1-ylpropyl)pyridine-4-carboxamide?
2-[2-[4-[2-(1H-indol-3-yl)ethyl]piperazin-1-yl]phenyl]-N-(3-pyrrolidin-1-ylpropyl)pyridine-4-carboxamide has a molecular weight of 536.72 g/mol, XLogP of 4.81, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-[2-(1H-indol-3-yl)ethyl]piperazin-1-yl]phenyl]-N-(3-pyrrolidin-1-ylpropyl)pyridine-4-carboxamide is sourced from PubChem (CID 162668578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).