About 4-[3-[3-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butoxy]-4-[(4-methylphenyl)methoxy]benzoyl]indol-1-yl]butanoic acid
4-[3-[3-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butoxy]-4-[(4-methylphenyl)methoxy]benzoyl]indol-1-yl]butanoic acid (PubChem CID 19085571) has the molecular formula C42H47N3O6
and a molecular weight of 689.85 g/mol. Its IUPAC name is 4-[3-[3-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butoxy]-4-[(4-methylphenyl)methoxy]benzoyl]indol-1-yl]butanoic acid.
Molecular Properties
| Compound Name | 4-[3-[3-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butoxy]-4-[(4-methylphenyl)methoxy]benzoyl]indol-1-yl]butanoic acid |
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| PubChem CID | 19085571 |
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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-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butoxy]-4-[(4-methylphenyl)methoxy]benzoyl]indol-1-yl]butanoic acid |
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| SMILES | COc1ccccc1N1CCN(CCCCOc2cc(C(=O)c3cn(CCCC(=O)O)c4ccccc34)ccc2OCc2ccc(C)cc2)CC1 |
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| InChI | InChI=1S/C42H47N3O6/c1-31-15-17-32(18-16-31)30-51-39-20-19-33(42(48)35-29-45(22-9-14-41(46)47)36-11-4-3-10-34(35)36)28-40(39)50-27-8-7-21-43-23-25-44(26-24-43)37-12-5-6-13-38(37)49-2/h3-6,10-13,15-20,28-29H,7-9,14,21-27,30H2,1-2H3,(H,46,47) |
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| InChIKey | JJRGSYIIOKDBJX-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-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butoxy]-4-[(4-methylphenyl)methoxy]benzoyl]indol-1-yl]butanoic acid?
The IUPAC name of 4-[3-[3-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butoxy]-4-[(4-methylphenyl)methoxy]benzoyl]indol-1-yl]butanoic acid (CID 19085571) is 4-[3-[3-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butoxy]-4-[(4-methylphenyl)methoxy]benzoyl]indol-1-yl]butanoic acid.
What is the SMILES notation for 4-[3-[3-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butoxy]-4-[(4-methylphenyl)methoxy]benzoyl]indol-1-yl]butanoic acid?
The canonical SMILES for 4-[3-[3-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butoxy]-4-[(4-methylphenyl)methoxy]benzoyl]indol-1-yl]butanoic acid is COc1ccccc1N1CCN(CCCCOc2cc(C(=O)c3cn(CCCC(=O)O)c4ccccc34)ccc2OCc2ccc(C)cc2)CC1.
What is the InChIKey of 4-[3-[3-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butoxy]-4-[(4-methylphenyl)methoxy]benzoyl]indol-1-yl]butanoic acid?
The InChIKey is JJRGSYIIOKDBJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H47N3O6/c1-31-15-17-32(18-16-31)30-51-39-20-19-33(42(48)35-29-45(22-9-14-41(46)47)36-11-4-3-10-34(35)36)28-40(39)50-27-8-7-21-43-23-25-44(26-24-43)37-12-5-6-13-38(37)49-2/h3-6,10-13,15-20,28-29H,7-9,14,21-27,30H2,1-2H3,(H,46,47).
What are the key properties of 4-[3-[3-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butoxy]-4-[(4-methylphenyl)methoxy]benzoyl]indol-1-yl]butanoic acid?
4-[3-[3-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butoxy]-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-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butoxy]-4-[(4-methylphenyl)methoxy]benzoyl]indol-1-yl]butanoic acid is sourced from PubChem (CID 19085571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).