About (E)-3-[4-[(E)-2-(2-cyano-3-fluorophenyl)-1-(1H-indol-2-yl)but-1-enyl]phenyl]prop-2-enoic acid
(E)-3-[4-[(E)-2-(2-cyano-3-fluorophenyl)-1-(1H-indol-2-yl)but-1-enyl]phenyl]prop-2-enoic acid (PubChem CID 138534500) has the molecular formula C28H21FN2O2
and a molecular weight of 436.49 g/mol. Its IUPAC name is (E)-3-[4-[(E)-2-(2-cyano-3-fluorophenyl)-1-(1H-indol-2-yl)but-1-enyl]phenyl]prop-2-enoic acid.
Molecular Properties
| Compound Name | (E)-3-[4-[(E)-2-(2-cyano-3-fluorophenyl)-1-(1H-indol-2-yl)but-1-enyl]phenyl]prop-2-enoic acid |
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| PubChem CID | 138534500 |
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| Molecular Formula | C28H21FN2O2 |
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| Molecular Weight | 436.49 g/mol |
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| Exact Mass | 436.16 |
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| IUPAC Name | (E)-3-[4-[(E)-2-(2-cyano-3-fluorophenyl)-1-(1H-indol-2-yl)but-1-enyl]phenyl]prop-2-enoic acid |
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| SMILES | CC/C(=C(/c1ccc(/C=C/C(=O)O)cc1)c1cc2ccccc2[nH]1)c1cccc(F)c1C#N |
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| InChI | InChI=1S/C28H21FN2O2/c1-2-21(22-7-5-8-24(29)23(22)17-30)28(26-16-20-6-3-4-9-25(20)31-26)19-13-10-18(11-14-19)12-15-27(32)33/h3-16,31H,2H2,1H3,(H,32,33)/b15-12+,28-21+ |
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| InChIKey | MHIPKUOJRNJREY-SEGUFLMXSA-N |
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| XLogP | 6.65 |
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| TPSA | 76.88 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 2 |
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| Rotatable Bonds | 6 |
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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 | 436.49 |
| LogP ≤ 5 | 6.65 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 2 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (E)-3-[4-[(E)-2-(2-cyano-3-fluorophenyl)-1-(1H-indol-2-yl)but-1-enyl]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[(E)-2-(2-cyano-3-fluorophenyl)-1-(1H-indol-2-yl)but-1-enyl]phenyl]prop-2-enoic acid (CID 138534500) is (E)-3-[4-[(E)-2-(2-cyano-3-fluorophenyl)-1-(1H-indol-2-yl)but-1-enyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[(E)-2-(2-cyano-3-fluorophenyl)-1-(1H-indol-2-yl)but-1-enyl]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[(E)-2-(2-cyano-3-fluorophenyl)-1-(1H-indol-2-yl)but-1-enyl]phenyl]prop-2-enoic acid is CC/C(=C(/c1ccc(/C=C/C(=O)O)cc1)c1cc2ccccc2[nH]1)c1cccc(F)c1C#N.
What is the InChIKey of (E)-3-[4-[(E)-2-(2-cyano-3-fluorophenyl)-1-(1H-indol-2-yl)but-1-enyl]phenyl]prop-2-enoic acid?
The InChIKey is MHIPKUOJRNJREY-SEGUFLMXSA-N. The full InChI is InChI=1S/C28H21FN2O2/c1-2-21(22-7-5-8-24(29)23(22)17-30)28(26-16-20-6-3-4-9-25(20)31-26)19-13-10-18(11-14-19)12-15-27(32)33/h3-16,31H,2H2,1H3,(H,32,33)/b15-12+,28-21+.
What are the key properties of (E)-3-[4-[(E)-2-(2-cyano-3-fluorophenyl)-1-(1H-indol-2-yl)but-1-enyl]phenyl]prop-2-enoic acid?
(E)-3-[4-[(E)-2-(2-cyano-3-fluorophenyl)-1-(1H-indol-2-yl)but-1-enyl]phenyl]prop-2-enoic acid has a molecular weight of 436.49 g/mol, XLogP of 6.65, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[(E)-2-(2-cyano-3-fluorophenyl)-1-(1H-indol-2-yl)but-1-enyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 138534500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).