About 3-[4-[4-[4-[3-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]propanoyl]phenyl]piperazin-1-yl]butyl]-1H-indole-5-carbonitrile
3-[4-[4-[4-[3-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]propanoyl]phenyl]piperazin-1-yl]butyl]-1H-indole-5-carbonitrile (PubChem CID 166635646) has the molecular formula C39H47N5O2
and a molecular weight of 617.84 g/mol. Its IUPAC name is 3-[4-[4-[4-[3-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]propanoyl]phenyl]piperazin-1-yl]butyl]-1H-indole-5-carbonitrile.
Molecular Properties
| Compound Name | 3-[4-[4-[4-[3-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]propanoyl]phenyl]piperazin-1-yl]butyl]-1H-indole-5-carbonitrile |
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| PubChem CID | 166635646 |
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| Molecular Formula | C39H47N5O2 |
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| Molecular Weight | 617.84 g/mol |
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| Exact Mass | 617.37 |
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| IUPAC Name | 3-[4-[4-[4-[3-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]propanoyl]phenyl]piperazin-1-yl]butyl]-1H-indole-5-carbonitrile |
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| SMILES | COc1cccc(CN2CCC(CCC(=O)c3ccc(N4CCN(CCCCc5c[nH]c6ccc(C#N)cc56)CC4)cc3)CC2)c1 |
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| InChI | InChI=1S/C39H47N5O2/c1-46-36-7-4-5-32(25-36)29-43-19-16-30(17-20-43)9-15-39(45)33-10-12-35(13-11-33)44-23-21-42(22-24-44)18-3-2-6-34-28-41-38-14-8-31(27-40)26-37(34)38/h4-5,7-8,10-14,25-26,28,30,41H,2-3,6,9,15-24,29H2,1H3 |
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| InChIKey | MVKJHMRTGFNKIL-UHFFFAOYSA-N |
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| XLogP | 7.07 |
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| TPSA | 75.60 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 13 |
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| Heavy Atoms | 46 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 617.84 |
| LogP ≤ 5 | 7.07 |
| H-Bond Donors ≤ 5 | 1 |
| 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 3-[4-[4-[4-[3-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]propanoyl]phenyl]piperazin-1-yl]butyl]-1H-indole-5-carbonitrile?
The IUPAC name of 3-[4-[4-[4-[3-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]propanoyl]phenyl]piperazin-1-yl]butyl]-1H-indole-5-carbonitrile (CID 166635646) is 3-[4-[4-[4-[3-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]propanoyl]phenyl]piperazin-1-yl]butyl]-1H-indole-5-carbonitrile.
What is the SMILES notation for 3-[4-[4-[4-[3-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]propanoyl]phenyl]piperazin-1-yl]butyl]-1H-indole-5-carbonitrile?
The canonical SMILES for 3-[4-[4-[4-[3-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]propanoyl]phenyl]piperazin-1-yl]butyl]-1H-indole-5-carbonitrile is COc1cccc(CN2CCC(CCC(=O)c3ccc(N4CCN(CCCCc5c[nH]c6ccc(C#N)cc56)CC4)cc3)CC2)c1.
What is the InChIKey of 3-[4-[4-[4-[3-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]propanoyl]phenyl]piperazin-1-yl]butyl]-1H-indole-5-carbonitrile?
The InChIKey is MVKJHMRTGFNKIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H47N5O2/c1-46-36-7-4-5-32(25-36)29-43-19-16-30(17-20-43)9-15-39(45)33-10-12-35(13-11-33)44-23-21-42(22-24-44)18-3-2-6-34-28-41-38-14-8-31(27-40)26-37(34)38/h4-5,7-8,10-14,25-26,28,30,41H,2-3,6,9,15-24,29H2,1H3.
What are the key properties of 3-[4-[4-[4-[3-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]propanoyl]phenyl]piperazin-1-yl]butyl]-1H-indole-5-carbonitrile?
3-[4-[4-[4-[3-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]propanoyl]phenyl]piperazin-1-yl]butyl]-1H-indole-5-carbonitrile has a molecular weight of 617.84 g/mol, XLogP of 7.07, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-[4-[3-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]propanoyl]phenyl]piperazin-1-yl]butyl]-1H-indole-5-carbonitrile is sourced from PubChem (CID 166635646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).