About 4-[3-[3-[3-[4-(2-ethoxyphenyl)piperazin-1-yl]propoxy]-4-[(4-methylphenyl)methoxy]benzoyl]indol-1-yl]butanoic acid
4-[3-[3-[3-[4-(2-ethoxyphenyl)piperazin-1-yl]propoxy]-4-[(4-methylphenyl)methoxy]benzoyl]indol-1-yl]butanoic acid (PubChem CID 23224182) has the molecular formula C42H47N3O6
and a molecular weight of 689.85 g/mol. Its IUPAC name is 4-[3-[3-[3-[4-(2-ethoxyphenyl)piperazin-1-yl]propoxy]-4-[(4-methylphenyl)methoxy]benzoyl]indol-1-yl]butanoic acid.
Molecular Properties
| Compound Name | 4-[3-[3-[3-[4-(2-ethoxyphenyl)piperazin-1-yl]propoxy]-4-[(4-methylphenyl)methoxy]benzoyl]indol-1-yl]butanoic acid |
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| PubChem CID | 23224182 |
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| Molecular Formula | C42H47N3O6 |
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| Molecular Weight | 689.85 g/mol |
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| Exact Mass | 689.35 |
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| IUPAC Name | 4-[3-[3-[3-[4-(2-ethoxyphenyl)piperazin-1-yl]propoxy]-4-[(4-methylphenyl)methoxy]benzoyl]indol-1-yl]butanoic acid |
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| SMILES | CCOc1ccccc1N1CCN(CCCOc2cc(C(=O)c3cn(CCCC(=O)O)c4ccccc34)ccc2OCc2ccc(C)cc2)CC1 |
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| InChI | InChI=1S/C42H47N3O6/c1-3-49-38-13-7-6-12-37(38)44-25-23-43(24-26-44)21-9-27-50-40-28-33(19-20-39(40)51-30-32-17-15-31(2)16-18-32)42(48)35-29-45(22-8-14-41(46)47)36-11-5-4-10-34(35)36/h4-7,10-13,15-20,28-29H,3,8-9,14,21-27,30H2,1-2H3,(H,46,47) |
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| InChIKey | FKVIOFOIOXNMNC-UHFFFAOYSA-N |
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| XLogP | 7.61 |
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| TPSA | 93.47 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 17 |
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| Heavy Atoms | 51 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 689.85 |
| LogP ≤ 5 | 7.61 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 8 |
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 4-[3-[3-[3-[4-(2-ethoxyphenyl)piperazin-1-yl]propoxy]-4-[(4-methylphenyl)methoxy]benzoyl]indol-1-yl]butanoic acid?
The IUPAC name of 4-[3-[3-[3-[4-(2-ethoxyphenyl)piperazin-1-yl]propoxy]-4-[(4-methylphenyl)methoxy]benzoyl]indol-1-yl]butanoic acid (CID 23224182) is 4-[3-[3-[3-[4-(2-ethoxyphenyl)piperazin-1-yl]propoxy]-4-[(4-methylphenyl)methoxy]benzoyl]indol-1-yl]butanoic acid.
What is the SMILES notation for 4-[3-[3-[3-[4-(2-ethoxyphenyl)piperazin-1-yl]propoxy]-4-[(4-methylphenyl)methoxy]benzoyl]indol-1-yl]butanoic acid?
The canonical SMILES for 4-[3-[3-[3-[4-(2-ethoxyphenyl)piperazin-1-yl]propoxy]-4-[(4-methylphenyl)methoxy]benzoyl]indol-1-yl]butanoic acid is CCOc1ccccc1N1CCN(CCCOc2cc(C(=O)c3cn(CCCC(=O)O)c4ccccc34)ccc2OCc2ccc(C)cc2)CC1.
What is the InChIKey of 4-[3-[3-[3-[4-(2-ethoxyphenyl)piperazin-1-yl]propoxy]-4-[(4-methylphenyl)methoxy]benzoyl]indol-1-yl]butanoic acid?
The InChIKey is FKVIOFOIOXNMNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H47N3O6/c1-3-49-38-13-7-6-12-37(38)44-25-23-43(24-26-44)21-9-27-50-40-28-33(19-20-39(40)51-30-32-17-15-31(2)16-18-32)42(48)35-29-45(22-8-14-41(46)47)36-11-5-4-10-34(35)36/h4-7,10-13,15-20,28-29H,3,8-9,14,21-27,30H2,1-2H3,(H,46,47).
What are the key properties of 4-[3-[3-[3-[4-(2-ethoxyphenyl)piperazin-1-yl]propoxy]-4-[(4-methylphenyl)methoxy]benzoyl]indol-1-yl]butanoic acid?
4-[3-[3-[3-[4-(2-ethoxyphenyl)piperazin-1-yl]propoxy]-4-[(4-methylphenyl)methoxy]benzoyl]indol-1-yl]butanoic acid has a molecular weight of 689.85 g/mol, XLogP of 7.61, 17 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[3-[3-[4-(2-ethoxyphenyl)piperazin-1-yl]propoxy]-4-[(4-methylphenyl)methoxy]benzoyl]indol-1-yl]butanoic acid is sourced from PubChem (CID 23224182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).