About 2-[[1-[(3,4-dichlorophenyl)methyl]-2-methylindol-3-yl]methylideneamino]-4,5-bis(4-methylphenyl)furan-3-carbonitrile
2-[[1-[(3,4-dichlorophenyl)methyl]-2-methylindol-3-yl]methylideneamino]-4,5-bis(4-methylphenyl)furan-3-carbonitrile (PubChem CID 126370067) has the molecular formula C36H27Cl2N3O
and a molecular weight of 588.54 g/mol. Its IUPAC name is 2-[[1-[(3,4-dichlorophenyl)methyl]-2-methylindol-3-yl]methylideneamino]-4,5-bis(4-methylphenyl)furan-3-carbonitrile.
Molecular Properties
| Compound Name | 2-[[1-[(3,4-dichlorophenyl)methyl]-2-methylindol-3-yl]methylideneamino]-4,5-bis(4-methylphenyl)furan-3-carbonitrile |
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| PubChem CID | 126370067 |
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| Molecular Formula | C36H27Cl2N3O |
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| Molecular Weight | 588.54 g/mol |
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| Exact Mass | 587.15 |
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| IUPAC Name | 2-[[1-[(3,4-dichlorophenyl)methyl]-2-methylindol-3-yl]methylideneamino]-4,5-bis(4-methylphenyl)furan-3-carbonitrile |
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| SMILES | Cc1ccc(-c2oc(N=Cc3c(C)n(Cc4ccc(Cl)c(Cl)c4)c4ccccc34)c(C#N)c2-c2ccc(C)cc2)cc1 |
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| InChI | InChI=1S/C36H27Cl2N3O/c1-22-8-13-26(14-9-22)34-29(19-39)36(42-35(34)27-15-10-23(2)11-16-27)40-20-30-24(3)41(33-7-5-4-6-28(30)33)21-25-12-17-31(37)32(38)18-25/h4-18,20H,21H2,1-3H3 |
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| InChIKey | XYXHCPVBELBYTR-UHFFFAOYSA-N |
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| XLogP | 10.47 |
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| TPSA | 54.22 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 6 |
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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 | 588.54 |
| LogP ≤ 5 | 10.47 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-[[1-[(3,4-dichlorophenyl)methyl]-2-methylindol-3-yl]methylideneamino]-4,5-bis(4-methylphenyl)furan-3-carbonitrile?
The IUPAC name of 2-[[1-[(3,4-dichlorophenyl)methyl]-2-methylindol-3-yl]methylideneamino]-4,5-bis(4-methylphenyl)furan-3-carbonitrile (CID 126370067) is 2-[[1-[(3,4-dichlorophenyl)methyl]-2-methylindol-3-yl]methylideneamino]-4,5-bis(4-methylphenyl)furan-3-carbonitrile.
What is the SMILES notation for 2-[[1-[(3,4-dichlorophenyl)methyl]-2-methylindol-3-yl]methylideneamino]-4,5-bis(4-methylphenyl)furan-3-carbonitrile?
The canonical SMILES for 2-[[1-[(3,4-dichlorophenyl)methyl]-2-methylindol-3-yl]methylideneamino]-4,5-bis(4-methylphenyl)furan-3-carbonitrile is Cc1ccc(-c2oc(N=Cc3c(C)n(Cc4ccc(Cl)c(Cl)c4)c4ccccc34)c(C#N)c2-c2ccc(C)cc2)cc1.
What is the InChIKey of 2-[[1-[(3,4-dichlorophenyl)methyl]-2-methylindol-3-yl]methylideneamino]-4,5-bis(4-methylphenyl)furan-3-carbonitrile?
The InChIKey is XYXHCPVBELBYTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H27Cl2N3O/c1-22-8-13-26(14-9-22)34-29(19-39)36(42-35(34)27-15-10-23(2)11-16-27)40-20-30-24(3)41(33-7-5-4-6-28(30)33)21-25-12-17-31(37)32(38)18-25/h4-18,20H,21H2,1-3H3.
What are the key properties of 2-[[1-[(3,4-dichlorophenyl)methyl]-2-methylindol-3-yl]methylideneamino]-4,5-bis(4-methylphenyl)furan-3-carbonitrile?
2-[[1-[(3,4-dichlorophenyl)methyl]-2-methylindol-3-yl]methylideneamino]-4,5-bis(4-methylphenyl)furan-3-carbonitrile has a molecular weight of 588.54 g/mol, XLogP of 10.47, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[(3,4-dichlorophenyl)methyl]-2-methylindol-3-yl]methylideneamino]-4,5-bis(4-methylphenyl)furan-3-carbonitrile is sourced from PubChem (CID 126370067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).