About ethyl (E)-3-[5-[5-(3-isocyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1H-indol-2-yl]prop-2-enoate
ethyl (E)-3-[5-[5-(3-isocyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1H-indol-2-yl]prop-2-enoate (PubChem CID 59146034) has the molecular formula C25H22N4O4
and a molecular weight of 442.48 g/mol. Its IUPAC name is ethyl (E)-3-[5-[5-(3-isocyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1H-indol-2-yl]prop-2-enoate.
Molecular Properties
| Compound Name | ethyl (E)-3-[5-[5-(3-isocyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1H-indol-2-yl]prop-2-enoate |
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| PubChem CID | 59146034 |
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| Molecular Formula | C25H22N4O4 |
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| Molecular Weight | 442.48 g/mol |
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| Exact Mass | 442.16 |
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| IUPAC Name | ethyl (E)-3-[5-[5-(3-isocyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1H-indol-2-yl]prop-2-enoate |
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| SMILES | [C-]#[N+]c1cc(-c2nc(-c3ccc4[nH]c(/C=C/C(=O)OCC)cc4c3)no2)ccc1OC(C)C |
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| InChI | InChI=1S/C25H22N4O4/c1-5-31-23(30)11-8-19-13-18-12-16(6-9-20(18)27-19)24-28-25(33-29-24)17-7-10-22(32-15(2)3)21(14-17)26-4/h6-15,27H,5H2,1-3H3/b11-8+ |
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| InChIKey | RIQBKCQUSDWEAU-DHZHZOJOSA-N |
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| XLogP | 5.80 |
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| TPSA | 94.60 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 33 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 442.48 |
| LogP ≤ 5 | 5.80 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of ethyl (E)-3-[5-[5-(3-isocyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1H-indol-2-yl]prop-2-enoate?
The IUPAC name of ethyl (E)-3-[5-[5-(3-isocyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1H-indol-2-yl]prop-2-enoate (CID 59146034) is ethyl (E)-3-[5-[5-(3-isocyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1H-indol-2-yl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[5-[5-(3-isocyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1H-indol-2-yl]prop-2-enoate?
The canonical SMILES for ethyl (E)-3-[5-[5-(3-isocyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1H-indol-2-yl]prop-2-enoate is [C-]#[N+]c1cc(-c2nc(-c3ccc4[nH]c(/C=C/C(=O)OCC)cc4c3)no2)ccc1OC(C)C.
What is the InChIKey of ethyl (E)-3-[5-[5-(3-isocyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1H-indol-2-yl]prop-2-enoate?
The InChIKey is RIQBKCQUSDWEAU-DHZHZOJOSA-N. The full InChI is InChI=1S/C25H22N4O4/c1-5-31-23(30)11-8-19-13-18-12-16(6-9-20(18)27-19)24-28-25(33-29-24)17-7-10-22(32-15(2)3)21(14-17)26-4/h6-15,27H,5H2,1-3H3/b11-8+.
What are the key properties of ethyl (E)-3-[5-[5-(3-isocyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1H-indol-2-yl]prop-2-enoate?
ethyl (E)-3-[5-[5-(3-isocyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1H-indol-2-yl]prop-2-enoate has a molecular weight of 442.48 g/mol, XLogP of 5.80, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[5-[5-(3-isocyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1H-indol-2-yl]prop-2-enoate is sourced from PubChem (CID 59146034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).