About methyl 3-[3-[[3-[3-[[4-(hydroxymethyl)-1H-indol-5-yl]oxy]phenyl]pyrazol-1-yl]methyl]phenyl]prop-2-enoate
methyl 3-[3-[[3-[3-[[4-(hydroxymethyl)-1H-indol-5-yl]oxy]phenyl]pyrazol-1-yl]methyl]phenyl]prop-2-enoate (PubChem CID 167505478) has the molecular formula C29H25N3O4
and a molecular weight of 479.54 g/mol. Its IUPAC name is methyl 3-[3-[[3-[3-[[4-(hydroxymethyl)-1H-indol-5-yl]oxy]phenyl]pyrazol-1-yl]methyl]phenyl]prop-2-enoate.
Molecular Properties
| Compound Name | methyl 3-[3-[[3-[3-[[4-(hydroxymethyl)-1H-indol-5-yl]oxy]phenyl]pyrazol-1-yl]methyl]phenyl]prop-2-enoate |
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| PubChem CID | 167505478 |
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| Molecular Formula | C29H25N3O4 |
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| Molecular Weight | 479.54 g/mol |
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| Exact Mass | 479.18 |
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| IUPAC Name | methyl 3-[3-[[3-[3-[[4-(hydroxymethyl)-1H-indol-5-yl]oxy]phenyl]pyrazol-1-yl]methyl]phenyl]prop-2-enoate |
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| SMILES | COC(=O)C=Cc1cccc(Cn2ccc(-c3cccc(Oc4ccc5[nH]ccc5c4CO)c3)n2)c1 |
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| InChI | InChI=1S/C29H25N3O4/c1-35-29(34)11-8-20-4-2-5-21(16-20)18-32-15-13-26(31-32)22-6-3-7-23(17-22)36-28-10-9-27-24(12-14-30-27)25(28)19-33/h2-17,30,33H,18-19H2,1H3 |
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| InChIKey | ROEYWQZGUQJTBM-UHFFFAOYSA-N |
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| XLogP | 5.55 |
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| TPSA | 89.37 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 479.54 |
| LogP ≤ 5 | 5.55 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of methyl 3-[3-[[3-[3-[[4-(hydroxymethyl)-1H-indol-5-yl]oxy]phenyl]pyrazol-1-yl]methyl]phenyl]prop-2-enoate?
The IUPAC name of methyl 3-[3-[[3-[3-[[4-(hydroxymethyl)-1H-indol-5-yl]oxy]phenyl]pyrazol-1-yl]methyl]phenyl]prop-2-enoate (CID 167505478) is methyl 3-[3-[[3-[3-[[4-(hydroxymethyl)-1H-indol-5-yl]oxy]phenyl]pyrazol-1-yl]methyl]phenyl]prop-2-enoate.
What is the SMILES notation for methyl 3-[3-[[3-[3-[[4-(hydroxymethyl)-1H-indol-5-yl]oxy]phenyl]pyrazol-1-yl]methyl]phenyl]prop-2-enoate?
The canonical SMILES for methyl 3-[3-[[3-[3-[[4-(hydroxymethyl)-1H-indol-5-yl]oxy]phenyl]pyrazol-1-yl]methyl]phenyl]prop-2-enoate is COC(=O)C=Cc1cccc(Cn2ccc(-c3cccc(Oc4ccc5[nH]ccc5c4CO)c3)n2)c1.
What is the InChIKey of methyl 3-[3-[[3-[3-[[4-(hydroxymethyl)-1H-indol-5-yl]oxy]phenyl]pyrazol-1-yl]methyl]phenyl]prop-2-enoate?
The InChIKey is ROEYWQZGUQJTBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25N3O4/c1-35-29(34)11-8-20-4-2-5-21(16-20)18-32-15-13-26(31-32)22-6-3-7-23(17-22)36-28-10-9-27-24(12-14-30-27)25(28)19-33/h2-17,30,33H,18-19H2,1H3.
What are the key properties of methyl 3-[3-[[3-[3-[[4-(hydroxymethyl)-1H-indol-5-yl]oxy]phenyl]pyrazol-1-yl]methyl]phenyl]prop-2-enoate?
methyl 3-[3-[[3-[3-[[4-(hydroxymethyl)-1H-indol-5-yl]oxy]phenyl]pyrazol-1-yl]methyl]phenyl]prop-2-enoate has a molecular weight of 479.54 g/mol, XLogP of 5.55, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-[[3-[3-[[4-(hydroxymethyl)-1H-indol-5-yl]oxy]phenyl]pyrazol-1-yl]methyl]phenyl]prop-2-enoate is sourced from PubChem (CID 167505478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).