About methyl 4-[[2-methyl-1-[[1-[[3-(1,3-thiazol-2-yl)phenyl]methyl]piperidin-4-yl]methyl]indol-3-yl]methyl]benzoate
methyl 4-[[2-methyl-1-[[1-[[3-(1,3-thiazol-2-yl)phenyl]methyl]piperidin-4-yl]methyl]indol-3-yl]methyl]benzoate (PubChem CID 118212042) has the molecular formula C34H35N3O2S
and a molecular weight of 549.74 g/mol. Its IUPAC name is methyl 4-[[2-methyl-1-[[1-[[3-(1,3-thiazol-2-yl)phenyl]methyl]piperidin-4-yl]methyl]indol-3-yl]methyl]benzoate.
Molecular Properties
| Compound Name | methyl 4-[[2-methyl-1-[[1-[[3-(1,3-thiazol-2-yl)phenyl]methyl]piperidin-4-yl]methyl]indol-3-yl]methyl]benzoate |
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| PubChem CID | 118212042 |
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| Molecular Formula | C34H35N3O2S |
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| Molecular Weight | 549.74 g/mol |
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| Exact Mass | 549.24 |
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| IUPAC Name | methyl 4-[[2-methyl-1-[[1-[[3-(1,3-thiazol-2-yl)phenyl]methyl]piperidin-4-yl]methyl]indol-3-yl]methyl]benzoate |
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| SMILES | COC(=O)c1ccc(Cc2c(C)n(CC3CCN(Cc4cccc(-c5nccs5)c4)CC3)c3ccccc23)cc1 |
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| InChI | InChI=1S/C34H35N3O2S/c1-24-31(21-25-10-12-28(13-11-25)34(38)39-2)30-8-3-4-9-32(30)37(24)23-26-14-17-36(18-15-26)22-27-6-5-7-29(20-27)33-35-16-19-40-33/h3-13,16,19-20,26H,14-15,17-18,21-23H2,1-2H3 |
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| InChIKey | LMJIFDYUIHDOIB-UHFFFAOYSA-N |
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| XLogP | 7.36 |
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| TPSA | 47.36 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 40 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 549.74 |
| LogP ≤ 5 | 7.36 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of methyl 4-[[2-methyl-1-[[1-[[3-(1,3-thiazol-2-yl)phenyl]methyl]piperidin-4-yl]methyl]indol-3-yl]methyl]benzoate?
The IUPAC name of methyl 4-[[2-methyl-1-[[1-[[3-(1,3-thiazol-2-yl)phenyl]methyl]piperidin-4-yl]methyl]indol-3-yl]methyl]benzoate (CID 118212042) is methyl 4-[[2-methyl-1-[[1-[[3-(1,3-thiazol-2-yl)phenyl]methyl]piperidin-4-yl]methyl]indol-3-yl]methyl]benzoate.
What is the SMILES notation for methyl 4-[[2-methyl-1-[[1-[[3-(1,3-thiazol-2-yl)phenyl]methyl]piperidin-4-yl]methyl]indol-3-yl]methyl]benzoate?
The canonical SMILES for methyl 4-[[2-methyl-1-[[1-[[3-(1,3-thiazol-2-yl)phenyl]methyl]piperidin-4-yl]methyl]indol-3-yl]methyl]benzoate is COC(=O)c1ccc(Cc2c(C)n(CC3CCN(Cc4cccc(-c5nccs5)c4)CC3)c3ccccc23)cc1.
What is the InChIKey of methyl 4-[[2-methyl-1-[[1-[[3-(1,3-thiazol-2-yl)phenyl]methyl]piperidin-4-yl]methyl]indol-3-yl]methyl]benzoate?
The InChIKey is LMJIFDYUIHDOIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35N3O2S/c1-24-31(21-25-10-12-28(13-11-25)34(38)39-2)30-8-3-4-9-32(30)37(24)23-26-14-17-36(18-15-26)22-27-6-5-7-29(20-27)33-35-16-19-40-33/h3-13,16,19-20,26H,14-15,17-18,21-23H2,1-2H3.
What are the key properties of methyl 4-[[2-methyl-1-[[1-[[3-(1,3-thiazol-2-yl)phenyl]methyl]piperidin-4-yl]methyl]indol-3-yl]methyl]benzoate?
methyl 4-[[2-methyl-1-[[1-[[3-(1,3-thiazol-2-yl)phenyl]methyl]piperidin-4-yl]methyl]indol-3-yl]methyl]benzoate has a molecular weight of 549.74 g/mol, XLogP of 7.36, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-methyl-1-[[1-[[3-(1,3-thiazol-2-yl)phenyl]methyl]piperidin-4-yl]methyl]indol-3-yl]methyl]benzoate is sourced from PubChem (CID 118212042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).