About 4-[3-[4-[3-[4-(2-methoxyphenyl)piperazin-1-yl]-1-(4-methylphenyl)propoxy]benzoyl]indol-1-yl]butanoic acid
4-[3-[4-[3-[4-(2-methoxyphenyl)piperazin-1-yl]-1-(4-methylphenyl)propoxy]benzoyl]indol-1-yl]butanoic acid (PubChem CID 19085551) has the molecular formula C40H43N3O5
and a molecular weight of 645.80 g/mol. Its IUPAC name is 4-[3-[4-[3-[4-(2-methoxyphenyl)piperazin-1-yl]-1-(4-methylphenyl)propoxy]benzoyl]indol-1-yl]butanoic acid.
Molecular Properties
| Compound Name | 4-[3-[4-[3-[4-(2-methoxyphenyl)piperazin-1-yl]-1-(4-methylphenyl)propoxy]benzoyl]indol-1-yl]butanoic acid |
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| PubChem CID | 19085551 |
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| Molecular Formula | C40H43N3O5 |
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| Molecular Weight | 645.80 g/mol |
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| Exact Mass | 645.32 |
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| IUPAC Name | 4-[3-[4-[3-[4-(2-methoxyphenyl)piperazin-1-yl]-1-(4-methylphenyl)propoxy]benzoyl]indol-1-yl]butanoic acid |
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| SMILES | COc1ccccc1N1CCN(CCC(Oc2ccc(C(=O)c3cn(CCCC(=O)O)c4ccccc34)cc2)c2ccc(C)cc2)CC1 |
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| InChI | InChI=1S/C40H43N3O5/c1-29-13-15-30(16-14-29)37(21-23-41-24-26-42(27-25-41)36-10-5-6-11-38(36)47-2)48-32-19-17-31(18-20-32)40(46)34-28-43(22-7-12-39(44)45)35-9-4-3-8-33(34)35/h3-6,8-11,13-20,28,37H,7,12,21-27H2,1-2H3,(H,44,45) |
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| InChIKey | QAMJKGFUHUBPQN-UHFFFAOYSA-N |
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| XLogP | 7.39 |
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| TPSA | 84.24 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 14 |
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| Heavy Atoms | 48 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 645.80 |
| LogP ≤ 5 | 7.39 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of 4-[3-[4-[3-[4-(2-methoxyphenyl)piperazin-1-yl]-1-(4-methylphenyl)propoxy]benzoyl]indol-1-yl]butanoic acid?
The IUPAC name of 4-[3-[4-[3-[4-(2-methoxyphenyl)piperazin-1-yl]-1-(4-methylphenyl)propoxy]benzoyl]indol-1-yl]butanoic acid (CID 19085551) is 4-[3-[4-[3-[4-(2-methoxyphenyl)piperazin-1-yl]-1-(4-methylphenyl)propoxy]benzoyl]indol-1-yl]butanoic acid.
What is the SMILES notation for 4-[3-[4-[3-[4-(2-methoxyphenyl)piperazin-1-yl]-1-(4-methylphenyl)propoxy]benzoyl]indol-1-yl]butanoic acid?
The canonical SMILES for 4-[3-[4-[3-[4-(2-methoxyphenyl)piperazin-1-yl]-1-(4-methylphenyl)propoxy]benzoyl]indol-1-yl]butanoic acid is COc1ccccc1N1CCN(CCC(Oc2ccc(C(=O)c3cn(CCCC(=O)O)c4ccccc34)cc2)c2ccc(C)cc2)CC1.
What is the InChIKey of 4-[3-[4-[3-[4-(2-methoxyphenyl)piperazin-1-yl]-1-(4-methylphenyl)propoxy]benzoyl]indol-1-yl]butanoic acid?
The InChIKey is QAMJKGFUHUBPQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H43N3O5/c1-29-13-15-30(16-14-29)37(21-23-41-24-26-42(27-25-41)36-10-5-6-11-38(36)47-2)48-32-19-17-31(18-20-32)40(46)34-28-43(22-7-12-39(44)45)35-9-4-3-8-33(34)35/h3-6,8-11,13-20,28,37H,7,12,21-27H2,1-2H3,(H,44,45).
What are the key properties of 4-[3-[4-[3-[4-(2-methoxyphenyl)piperazin-1-yl]-1-(4-methylphenyl)propoxy]benzoyl]indol-1-yl]butanoic acid?
4-[3-[4-[3-[4-(2-methoxyphenyl)piperazin-1-yl]-1-(4-methylphenyl)propoxy]benzoyl]indol-1-yl]butanoic acid has a molecular weight of 645.80 g/mol, XLogP of 7.39, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-[3-[4-(2-methoxyphenyl)piperazin-1-yl]-1-(4-methylphenyl)propoxy]benzoyl]indol-1-yl]butanoic acid is sourced from PubChem (CID 19085551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).