About methyl 4-[1-[[1-[[4-(2-methyl-1H-pyrazol-2-ium-5-yl)phenyl]methyl]indol-5-yl]methyl]piperidin-4-yl]benzoate
methyl 4-[1-[[1-[[4-(2-methyl-1H-pyrazol-2-ium-5-yl)phenyl]methyl]indol-5-yl]methyl]piperidin-4-yl]benzoate (PubChem CID 123432872) has the molecular formula C33H35N4O2+
and a molecular weight of 519.67 g/mol. Its IUPAC name is methyl 4-[1-[[1-[[4-(2-methyl-1H-pyrazol-2-ium-5-yl)phenyl]methyl]indol-5-yl]methyl]piperidin-4-yl]benzoate.
Molecular Properties
| Compound Name | methyl 4-[1-[[1-[[4-(2-methyl-1H-pyrazol-2-ium-5-yl)phenyl]methyl]indol-5-yl]methyl]piperidin-4-yl]benzoate |
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| PubChem CID | 123432872 |
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| Molecular Formula | C33H35N4O2+ |
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| Molecular Weight | 519.67 g/mol |
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| Exact Mass | 519.28 |
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| IUPAC Name | methyl 4-[1-[[1-[[4-(2-methyl-1H-pyrazol-2-ium-5-yl)phenyl]methyl]indol-5-yl]methyl]piperidin-4-yl]benzoate |
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| SMILES | COC(=O)c1ccc(C2CCN(Cc3ccc4c(ccn4Cc4ccc(-c5cc[n+](C)[nH]5)cc4)c3)CC2)cc1 |
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| InChI | InChI=1S/C33H34N4O2/c1-35-17-16-31(34-35)28-6-3-24(4-7-28)23-37-20-15-30-21-25(5-12-32(30)37)22-36-18-13-27(14-19-36)26-8-10-29(11-9-26)33(38)39-2/h3-12,15-17,20-21,27H,13-14,18-19,22-23H2,1-2H3/p+1 |
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| InChIKey | FRNLGMADUPJZNQ-UHFFFAOYSA-O |
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| XLogP | 5.68 |
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| TPSA | 54.14 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 519.67 |
| LogP ≤ 5 | 5.68 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of methyl 4-[1-[[1-[[4-(2-methyl-1H-pyrazol-2-ium-5-yl)phenyl]methyl]indol-5-yl]methyl]piperidin-4-yl]benzoate?
The IUPAC name of methyl 4-[1-[[1-[[4-(2-methyl-1H-pyrazol-2-ium-5-yl)phenyl]methyl]indol-5-yl]methyl]piperidin-4-yl]benzoate (CID 123432872) is methyl 4-[1-[[1-[[4-(2-methyl-1H-pyrazol-2-ium-5-yl)phenyl]methyl]indol-5-yl]methyl]piperidin-4-yl]benzoate.
What is the SMILES notation for methyl 4-[1-[[1-[[4-(2-methyl-1H-pyrazol-2-ium-5-yl)phenyl]methyl]indol-5-yl]methyl]piperidin-4-yl]benzoate?
The canonical SMILES for methyl 4-[1-[[1-[[4-(2-methyl-1H-pyrazol-2-ium-5-yl)phenyl]methyl]indol-5-yl]methyl]piperidin-4-yl]benzoate is COC(=O)c1ccc(C2CCN(Cc3ccc4c(ccn4Cc4ccc(-c5cc[n+](C)[nH]5)cc4)c3)CC2)cc1.
What is the InChIKey of methyl 4-[1-[[1-[[4-(2-methyl-1H-pyrazol-2-ium-5-yl)phenyl]methyl]indol-5-yl]methyl]piperidin-4-yl]benzoate?
The InChIKey is FRNLGMADUPJZNQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C33H34N4O2/c1-35-17-16-31(34-35)28-6-3-24(4-7-28)23-37-20-15-30-21-25(5-12-32(30)37)22-36-18-13-27(14-19-36)26-8-10-29(11-9-26)33(38)39-2/h3-12,15-17,20-21,27H,13-14,18-19,22-23H2,1-2H3/p+1.
What are the key properties of methyl 4-[1-[[1-[[4-(2-methyl-1H-pyrazol-2-ium-5-yl)phenyl]methyl]indol-5-yl]methyl]piperidin-4-yl]benzoate?
methyl 4-[1-[[1-[[4-(2-methyl-1H-pyrazol-2-ium-5-yl)phenyl]methyl]indol-5-yl]methyl]piperidin-4-yl]benzoate has a molecular weight of 519.67 g/mol, XLogP of 5.68, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[1-[[1-[[4-(2-methyl-1H-pyrazol-2-ium-5-yl)phenyl]methyl]indol-5-yl]methyl]piperidin-4-yl]benzoate is sourced from PubChem (CID 123432872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).