About (1S)-1-[3-[2-[4-(1,3-dioxoisoindol-2-yl)phenyl]ethyl-methylamino]propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-carbonitrile
(1S)-1-[3-[2-[4-(1,3-dioxoisoindol-2-yl)phenyl]ethyl-methylamino]propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-carbonitrile (PubChem CID 122232474) has the molecular formula C35H30FN3O3
and a molecular weight of 559.64 g/mol. Its IUPAC name is (1S)-1-[3-[2-[4-(1,3-dioxoisoindol-2-yl)phenyl]ethyl-methylamino]propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-carbonitrile.
Molecular Properties
| Compound Name | (1S)-1-[3-[2-[4-(1,3-dioxoisoindol-2-yl)phenyl]ethyl-methylamino]propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-carbonitrile |
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| PubChem CID | 122232474 |
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| Molecular Formula | C35H30FN3O3 |
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| Molecular Weight | 559.64 g/mol |
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| Exact Mass | 559.23 |
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| IUPAC Name | (1S)-1-[3-[2-[4-(1,3-dioxoisoindol-2-yl)phenyl]ethyl-methylamino]propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-carbonitrile |
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| SMILES | CN(CCC[C@@]1(c2ccc(F)cc2)OCc2cc(C#N)ccc21)CCc1ccc(N2C(=O)c3ccccc3C2=O)cc1 |
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| InChI | InChI=1S/C35H30FN3O3/c1-38(20-17-24-7-14-29(15-8-24)39-33(40)30-5-2-3-6-31(30)34(39)41)19-4-18-35(27-10-12-28(36)13-11-27)32-16-9-25(22-37)21-26(32)23-42-35/h2-3,5-16,21H,4,17-20,23H2,1H3/t35-/m0/s1 |
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| InChIKey | IEBDZFJGALOVCD-DHUJRADRSA-N |
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| XLogP | 6.23 |
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| TPSA | 73.64 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 42 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 559.64 |
| LogP ≤ 5 | 6.23 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'phthalimide', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (1S)-1-[3-[2-[4-(1,3-dioxoisoindol-2-yl)phenyl]ethyl-methylamino]propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-carbonitrile?
The IUPAC name of (1S)-1-[3-[2-[4-(1,3-dioxoisoindol-2-yl)phenyl]ethyl-methylamino]propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-carbonitrile (CID 122232474) is (1S)-1-[3-[2-[4-(1,3-dioxoisoindol-2-yl)phenyl]ethyl-methylamino]propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-carbonitrile.
What is the SMILES notation for (1S)-1-[3-[2-[4-(1,3-dioxoisoindol-2-yl)phenyl]ethyl-methylamino]propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-carbonitrile?
The canonical SMILES for (1S)-1-[3-[2-[4-(1,3-dioxoisoindol-2-yl)phenyl]ethyl-methylamino]propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-carbonitrile is CN(CCC[C@@]1(c2ccc(F)cc2)OCc2cc(C#N)ccc21)CCc1ccc(N2C(=O)c3ccccc3C2=O)cc1.
What is the InChIKey of (1S)-1-[3-[2-[4-(1,3-dioxoisoindol-2-yl)phenyl]ethyl-methylamino]propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-carbonitrile?
The InChIKey is IEBDZFJGALOVCD-DHUJRADRSA-N. The full InChI is InChI=1S/C35H30FN3O3/c1-38(20-17-24-7-14-29(15-8-24)39-33(40)30-5-2-3-6-31(30)34(39)41)19-4-18-35(27-10-12-28(36)13-11-27)32-16-9-25(22-37)21-26(32)23-42-35/h2-3,5-16,21H,4,17-20,23H2,1H3/t35-/m0/s1.
What are the key properties of (1S)-1-[3-[2-[4-(1,3-dioxoisoindol-2-yl)phenyl]ethyl-methylamino]propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-carbonitrile?
(1S)-1-[3-[2-[4-(1,3-dioxoisoindol-2-yl)phenyl]ethyl-methylamino]propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-carbonitrile has a molecular weight of 559.64 g/mol, XLogP of 6.23, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[3-[2-[4-(1,3-dioxoisoindol-2-yl)phenyl]ethyl-methylamino]propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-carbonitrile is sourced from PubChem (CID 122232474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).