About 4,5-bis(furan-2-yl)-2-[(2-methyl-1-prop-2-enylindol-3-yl)methylideneamino]furan-3-carbonitrile
4,5-bis(furan-2-yl)-2-[(2-methyl-1-prop-2-enylindol-3-yl)methylideneamino]furan-3-carbonitrile (PubChem CID 126391055) has the molecular formula C26H19N3O3
and a molecular weight of 421.46 g/mol. Its IUPAC name is 4,5-bis(furan-2-yl)-2-[(2-methyl-1-prop-2-enylindol-3-yl)methylideneamino]furan-3-carbonitrile.
Molecular Properties
| Compound Name | 4,5-bis(furan-2-yl)-2-[(2-methyl-1-prop-2-enylindol-3-yl)methylideneamino]furan-3-carbonitrile |
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| PubChem CID | 126391055 |
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| Molecular Formula | C26H19N3O3 |
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| Molecular Weight | 421.46 g/mol |
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| Exact Mass | 421.14 |
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| IUPAC Name | 4,5-bis(furan-2-yl)-2-[(2-methyl-1-prop-2-enylindol-3-yl)methylideneamino]furan-3-carbonitrile |
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| SMILES | C=CCn1c(C)c(C=Nc2oc(-c3ccco3)c(-c3ccco3)c2C#N)c2ccccc21 |
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| InChI | InChI=1S/C26H19N3O3/c1-3-12-29-17(2)20(18-8-4-5-9-21(18)29)16-28-26-19(15-27)24(22-10-6-13-30-22)25(32-26)23-11-7-14-31-23/h3-11,13-14,16H,1,12H2,2H3 |
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| InChIKey | LXIDSMUMHRENKS-UHFFFAOYSA-N |
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| XLogP | 6.87 |
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| TPSA | 80.50 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 32 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 421.46 |
| LogP ≤ 5 | 6.87 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 4,5-bis(furan-2-yl)-2-[(2-methyl-1-prop-2-enylindol-3-yl)methylideneamino]furan-3-carbonitrile?
The IUPAC name of 4,5-bis(furan-2-yl)-2-[(2-methyl-1-prop-2-enylindol-3-yl)methylideneamino]furan-3-carbonitrile (CID 126391055) is 4,5-bis(furan-2-yl)-2-[(2-methyl-1-prop-2-enylindol-3-yl)methylideneamino]furan-3-carbonitrile.
What is the SMILES notation for 4,5-bis(furan-2-yl)-2-[(2-methyl-1-prop-2-enylindol-3-yl)methylideneamino]furan-3-carbonitrile?
The canonical SMILES for 4,5-bis(furan-2-yl)-2-[(2-methyl-1-prop-2-enylindol-3-yl)methylideneamino]furan-3-carbonitrile is C=CCn1c(C)c(C=Nc2oc(-c3ccco3)c(-c3ccco3)c2C#N)c2ccccc21.
What is the InChIKey of 4,5-bis(furan-2-yl)-2-[(2-methyl-1-prop-2-enylindol-3-yl)methylideneamino]furan-3-carbonitrile?
The InChIKey is LXIDSMUMHRENKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19N3O3/c1-3-12-29-17(2)20(18-8-4-5-9-21(18)29)16-28-26-19(15-27)24(22-10-6-13-30-22)25(32-26)23-11-7-14-31-23/h3-11,13-14,16H,1,12H2,2H3.
What are the key properties of 4,5-bis(furan-2-yl)-2-[(2-methyl-1-prop-2-enylindol-3-yl)methylideneamino]furan-3-carbonitrile?
4,5-bis(furan-2-yl)-2-[(2-methyl-1-prop-2-enylindol-3-yl)methylideneamino]furan-3-carbonitrile has a molecular weight of 421.46 g/mol, XLogP of 6.87, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-bis(furan-2-yl)-2-[(2-methyl-1-prop-2-enylindol-3-yl)methylideneamino]furan-3-carbonitrile is sourced from PubChem (CID 126391055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).