About methyl 4-[4-[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]-3-(5-naphthalen-2-yl-1H-imidazol-2-yl)piperazin-1-yl]butanoate
methyl 4-[4-[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]-3-(5-naphthalen-2-yl-1H-imidazol-2-yl)piperazin-1-yl]butanoate (PubChem CID 155565013) has the molecular formula C34H37N5O4
and a molecular weight of 579.70 g/mol. Its IUPAC name is methyl 4-[4-[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]-3-(5-naphthalen-2-yl-1H-imidazol-2-yl)piperazin-1-yl]butanoate.
Molecular Properties
| Compound Name | methyl 4-[4-[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]-3-(5-naphthalen-2-yl-1H-imidazol-2-yl)piperazin-1-yl]butanoate |
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| PubChem CID | 155565013 |
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| Molecular Formula | C34H37N5O4 |
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| Molecular Weight | 579.70 g/mol |
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| Exact Mass | 579.28 |
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| IUPAC Name | methyl 4-[4-[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]-3-(5-naphthalen-2-yl-1H-imidazol-2-yl)piperazin-1-yl]butanoate |
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| SMILES | COC(=O)CCCN1CCN(C(=O)Cc2c(C)[nH]c3ccc(OC)cc23)C(c2ncc(-c3ccc4ccccc4c3)[nH]2)C1 |
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| InChI | InChI=1S/C34H37N5O4/c1-22-27(28-18-26(42-2)12-13-29(28)36-22)19-32(40)39-16-15-38(14-6-9-33(41)43-3)21-31(39)34-35-20-30(37-34)25-11-10-23-7-4-5-8-24(23)17-25/h4-5,7-8,10-13,17-18,20,31,36H,6,9,14-16,19,21H2,1-3H3,(H,35,37) |
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| InChIKey | MRHYVOZIUJKQDG-UHFFFAOYSA-N |
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| XLogP | 5.41 |
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| TPSA | 103.55 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 43 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 579.70 |
| LogP ≤ 5 | 5.41 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'} |
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Analyze methyl 4-[4-[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]-3-(5-naphthalen-2-yl-1H-imidazol-2-yl)piperazin-1-yl]butanoate with MolForge
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Frequently Asked Questions
What is the IUPAC name of methyl 4-[4-[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]-3-(5-naphthalen-2-yl-1H-imidazol-2-yl)piperazin-1-yl]butanoate?
The IUPAC name of methyl 4-[4-[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]-3-(5-naphthalen-2-yl-1H-imidazol-2-yl)piperazin-1-yl]butanoate (CID 155565013) is methyl 4-[4-[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]-3-(5-naphthalen-2-yl-1H-imidazol-2-yl)piperazin-1-yl]butanoate.
What is the SMILES notation for methyl 4-[4-[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]-3-(5-naphthalen-2-yl-1H-imidazol-2-yl)piperazin-1-yl]butanoate?
The canonical SMILES for methyl 4-[4-[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]-3-(5-naphthalen-2-yl-1H-imidazol-2-yl)piperazin-1-yl]butanoate is COC(=O)CCCN1CCN(C(=O)Cc2c(C)[nH]c3ccc(OC)cc23)C(c2ncc(-c3ccc4ccccc4c3)[nH]2)C1.
What is the InChIKey of methyl 4-[4-[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]-3-(5-naphthalen-2-yl-1H-imidazol-2-yl)piperazin-1-yl]butanoate?
The InChIKey is MRHYVOZIUJKQDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37N5O4/c1-22-27(28-18-26(42-2)12-13-29(28)36-22)19-32(40)39-16-15-38(14-6-9-33(41)43-3)21-31(39)34-35-20-30(37-34)25-11-10-23-7-4-5-8-24(23)17-25/h4-5,7-8,10-13,17-18,20,31,36H,6,9,14-16,19,21H2,1-3H3,(H,35,37).
What are the key properties of methyl 4-[4-[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]-3-(5-naphthalen-2-yl-1H-imidazol-2-yl)piperazin-1-yl]butanoate?
methyl 4-[4-[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]-3-(5-naphthalen-2-yl-1H-imidazol-2-yl)piperazin-1-yl]butanoate has a molecular weight of 579.70 g/mol, XLogP of 5.41, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]-3-(5-naphthalen-2-yl-1H-imidazol-2-yl)piperazin-1-yl]butanoate is sourced from PubChem (CID 155565013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).