About 3-[4-[4-(4-methoxyphenyl)piperazin-1-yl]butyl]-1H-indole-5-carboxylic acid;1-methyl-2H-pyridine-4-carboxamide
3-[4-[4-(4-methoxyphenyl)piperazin-1-yl]butyl]-1H-indole-5-carboxylic acid;1-methyl-2H-pyridine-4-carboxamide (PubChem CID 19936444) has the molecular formula C31H39N5O4
and a molecular weight of 545.68 g/mol. Its IUPAC name is 3-[4-[4-(4-methoxyphenyl)piperazin-1-yl]butyl]-1H-indole-5-carboxylic acid;1-methyl-2H-pyridine-4-carboxamide.
Molecular Properties
| Compound Name | 3-[4-[4-(4-methoxyphenyl)piperazin-1-yl]butyl]-1H-indole-5-carboxylic acid;1-methyl-2H-pyridine-4-carboxamide |
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| PubChem CID | 19936444 |
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| Molecular Formula | C31H39N5O4 |
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| Molecular Weight | 545.68 g/mol |
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| Exact Mass | 545.30 |
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| IUPAC Name | 3-[4-[4-(4-methoxyphenyl)piperazin-1-yl]butyl]-1H-indole-5-carboxylic acid;1-methyl-2H-pyridine-4-carboxamide |
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| SMILES | CN1C=CC(C(N)=O)=CC1.COc1ccc(N2CCN(CCCCc3c[nH]c4ccc(C(=O)O)cc34)CC2)cc1 |
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| InChI | InChI=1S/C24H29N3O3.C7H10N2O/c1-30-21-8-6-20(7-9-21)27-14-12-26(13-15-27)11-3-2-4-19-17-25-23-10-5-18(24(28)29)16-22(19)23;1-9-4-2-6(3-5-9)7(8)10/h5-10,16-17,25H,2-4,11-15H2,1H3,(H,28,29);2-4H,5H2,1H3,(H2,8,10) |
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| InChIKey | HLCGKYMTGAYAMY-UHFFFAOYSA-N |
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| XLogP | 3.88 |
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| TPSA | 115.13 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 9 |
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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 | 545.68 |
| LogP ≤ 5 | 3.88 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'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-methoxyphenyl)piperazin-1-yl]butyl]-1H-indole-5-carboxylic acid;1-methyl-2H-pyridine-4-carboxamide?
The IUPAC name of 3-[4-[4-(4-methoxyphenyl)piperazin-1-yl]butyl]-1H-indole-5-carboxylic acid;1-methyl-2H-pyridine-4-carboxamide (CID 19936444) is 3-[4-[4-(4-methoxyphenyl)piperazin-1-yl]butyl]-1H-indole-5-carboxylic acid;1-methyl-2H-pyridine-4-carboxamide.
What is the SMILES notation for 3-[4-[4-(4-methoxyphenyl)piperazin-1-yl]butyl]-1H-indole-5-carboxylic acid;1-methyl-2H-pyridine-4-carboxamide?
The canonical SMILES for 3-[4-[4-(4-methoxyphenyl)piperazin-1-yl]butyl]-1H-indole-5-carboxylic acid;1-methyl-2H-pyridine-4-carboxamide is CN1C=CC(C(N)=O)=CC1.COc1ccc(N2CCN(CCCCc3c[nH]c4ccc(C(=O)O)cc34)CC2)cc1.
What is the InChIKey of 3-[4-[4-(4-methoxyphenyl)piperazin-1-yl]butyl]-1H-indole-5-carboxylic acid;1-methyl-2H-pyridine-4-carboxamide?
The InChIKey is HLCGKYMTGAYAMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O3.C7H10N2O/c1-30-21-8-6-20(7-9-21)27-14-12-26(13-15-27)11-3-2-4-19-17-25-23-10-5-18(24(28)29)16-22(19)23;1-9-4-2-6(3-5-9)7(8)10/h5-10,16-17,25H,2-4,11-15H2,1H3,(H,28,29);2-4H,5H2,1H3,(H2,8,10).
What are the key properties of 3-[4-[4-(4-methoxyphenyl)piperazin-1-yl]butyl]-1H-indole-5-carboxylic acid;1-methyl-2H-pyridine-4-carboxamide?
3-[4-[4-(4-methoxyphenyl)piperazin-1-yl]butyl]-1H-indole-5-carboxylic acid;1-methyl-2H-pyridine-4-carboxamide has a molecular weight of 545.68 g/mol, XLogP of 3.88, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-(4-methoxyphenyl)piperazin-1-yl]butyl]-1H-indole-5-carboxylic acid;1-methyl-2H-pyridine-4-carboxamide is sourced from PubChem (CID 19936444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).