About 2-[[1-[(3,4-dichlorophenyl)methyl]-2-methylindol-3-yl]methylideneamino]-4,5-bis(4-methoxyphenyl)furan-3-carbonitrile
2-[[1-[(3,4-dichlorophenyl)methyl]-2-methylindol-3-yl]methylideneamino]-4,5-bis(4-methoxyphenyl)furan-3-carbonitrile (PubChem CID 3411460) has the molecular formula C36H27Cl2N3O3
and a molecular weight of 620.54 g/mol. Its IUPAC name is 2-[[1-[(3,4-dichlorophenyl)methyl]-2-methylindol-3-yl]methylideneamino]-4,5-bis(4-methoxyphenyl)furan-3-carbonitrile.
Molecular Properties
| Compound Name | 2-[[1-[(3,4-dichlorophenyl)methyl]-2-methylindol-3-yl]methylideneamino]-4,5-bis(4-methoxyphenyl)furan-3-carbonitrile |
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| PubChem CID | 3411460 |
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| Molecular Formula | C36H27Cl2N3O3 |
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| Molecular Weight | 620.54 g/mol |
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| Exact Mass | 619.14 |
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| IUPAC Name | 2-[[1-[(3,4-dichlorophenyl)methyl]-2-methylindol-3-yl]methylideneamino]-4,5-bis(4-methoxyphenyl)furan-3-carbonitrile |
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| SMILES | COc1ccc(-c2oc(N=Cc3c(C)n(Cc4ccc(Cl)c(Cl)c4)c4ccccc34)c(C#N)c2-c2ccc(OC)cc2)cc1 |
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| InChI | InChI=1S/C36H27Cl2N3O3/c1-22-30(28-6-4-5-7-33(28)41(22)21-23-8-17-31(37)32(38)18-23)20-40-36-29(19-39)34(24-9-13-26(42-2)14-10-24)35(44-36)25-11-15-27(43-3)16-12-25/h4-18,20H,21H2,1-3H3 |
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| InChIKey | DMRMIDDFFQIDKU-UHFFFAOYSA-N |
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| XLogP | 9.87 |
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| TPSA | 72.68 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 44 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 620.54 |
| LogP ≤ 5 | 9.87 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
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-methoxyphenyl)furan-3-carbonitrile?
The IUPAC name of 2-[[1-[(3,4-dichlorophenyl)methyl]-2-methylindol-3-yl]methylideneamino]-4,5-bis(4-methoxyphenyl)furan-3-carbonitrile (CID 3411460) is 2-[[1-[(3,4-dichlorophenyl)methyl]-2-methylindol-3-yl]methylideneamino]-4,5-bis(4-methoxyphenyl)furan-3-carbonitrile.
What is the SMILES notation for 2-[[1-[(3,4-dichlorophenyl)methyl]-2-methylindol-3-yl]methylideneamino]-4,5-bis(4-methoxyphenyl)furan-3-carbonitrile?
The canonical SMILES for 2-[[1-[(3,4-dichlorophenyl)methyl]-2-methylindol-3-yl]methylideneamino]-4,5-bis(4-methoxyphenyl)furan-3-carbonitrile is COc1ccc(-c2oc(N=Cc3c(C)n(Cc4ccc(Cl)c(Cl)c4)c4ccccc34)c(C#N)c2-c2ccc(OC)cc2)cc1.
What is the InChIKey of 2-[[1-[(3,4-dichlorophenyl)methyl]-2-methylindol-3-yl]methylideneamino]-4,5-bis(4-methoxyphenyl)furan-3-carbonitrile?
The InChIKey is DMRMIDDFFQIDKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H27Cl2N3O3/c1-22-30(28-6-4-5-7-33(28)41(22)21-23-8-17-31(37)32(38)18-23)20-40-36-29(19-39)34(24-9-13-26(42-2)14-10-24)35(44-36)25-11-15-27(43-3)16-12-25/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-methoxyphenyl)furan-3-carbonitrile?
2-[[1-[(3,4-dichlorophenyl)methyl]-2-methylindol-3-yl]methylideneamino]-4,5-bis(4-methoxyphenyl)furan-3-carbonitrile has a molecular weight of 620.54 g/mol, XLogP of 9.87, 8 rotatable bonds, 0 hydrogen bond donors, and 6 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-methoxyphenyl)furan-3-carbonitrile is sourced from PubChem (CID 3411460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).