2-[[1-[(3,4-dichlorophenyl)methyl]-2-methylindol-3-yl]methylideneamino]-4,5-bis(4-methylphenyl)furan-3-carbonitrile

C36H27Cl2N3O — CID 126370067

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
• PubChem CID: 126370067
• Molecular Formula: C36H27Cl2N3O
• Molecular Weight: 588.54 g/mol
• Exact Mass: 587.15
• IUPAC Name: 2-[[1-[(3,4-dichlorophenyl)methyl]-2-methylindol-3-yl]methylideneamino]-4,5-bis(4-methylphenyl)furan-3-carbonitrile
• SMILES: Cc1ccc(-c2oc(N=Cc3c(C)n(Cc4ccc(Cl)c(Cl)c4)c4ccccc34)c(C#N)c2-c2ccc(C)cc2)cc1
• 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
• InChIKey: XYXHCPVBELBYTR-UHFFFAOYSA-N
• XLogP: 10.47
• TPSA: 54.22 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
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'}

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).