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

C36H29N3O3 — CID 5007245

About 4,5-bis(4-methoxyphenyl)-2-[[1-[(4-methylphenyl)methyl]indol-3-yl]methylideneamino]furan-3-carbonitrile

4,5-bis(4-methoxyphenyl)-2-[[1-[(4-methylphenyl)methyl]indol-3-yl]methylideneamino]furan-3-carbonitrile (PubChem CID 5007245) has the molecular formula C36H29N3O3 and a molecular weight of 551.65 g/mol. Its IUPAC name is 4,5-bis(4-methoxyphenyl)-2-[[1-[(4-methylphenyl)methyl]indol-3-yl]methylideneamino]furan-3-carbonitrile.

Molecular Properties

• Compound Name: 4,5-bis(4-methoxyphenyl)-2-[[1-[(4-methylphenyl)methyl]indol-3-yl]methylideneamino]furan-3-carbonitrile
• PubChem CID: 5007245
• Molecular Formula: C36H29N3O3
• Molecular Weight: 551.65 g/mol
• Exact Mass: 551.22
• IUPAC Name: 4,5-bis(4-methoxyphenyl)-2-[[1-[(4-methylphenyl)methyl]indol-3-yl]methylideneamino]furan-3-carbonitrile
• SMILES: COc1ccc(-c2oc(N=Cc3cn(Cc4ccc(C)cc4)c4ccccc34)c(C#N)c2-c2ccc(OC)cc2)cc1
• InChI: InChI=1S/C36H29N3O3/c1-24-8-10-25(11-9-24)22-39-23-28(31-6-4-5-7-33(31)39)21-38-36-32(20-37)34(26-12-16-29(40-2)17-13-26)35(42-36)27-14-18-30(41-3)19-15-27/h4-19,21,23H,22H2,1-3H3
• InChIKey: IXCQOXSVSKPAAV-UHFFFAOYSA-N
• XLogP: 8.56
• TPSA: 72.68 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.65
LogP ≤ 5	8.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4,5-bis(4-methoxyphenyl)-2-[[1-[(4-methylphenyl)methyl]indol-3-yl]methylideneamino]furan-3-carbonitrile?

The IUPAC name of 4,5-bis(4-methoxyphenyl)-2-[[1-[(4-methylphenyl)methyl]indol-3-yl]methylideneamino]furan-3-carbonitrile (CID 5007245) is 4,5-bis(4-methoxyphenyl)-2-[[1-[(4-methylphenyl)methyl]indol-3-yl]methylideneamino]furan-3-carbonitrile.

What is the SMILES notation for 4,5-bis(4-methoxyphenyl)-2-[[1-[(4-methylphenyl)methyl]indol-3-yl]methylideneamino]furan-3-carbonitrile?

The canonical SMILES for 4,5-bis(4-methoxyphenyl)-2-[[1-[(4-methylphenyl)methyl]indol-3-yl]methylideneamino]furan-3-carbonitrile is COc1ccc(-c2oc(N=Cc3cn(Cc4ccc(C)cc4)c4ccccc34)c(C#N)c2-c2ccc(OC)cc2)cc1.

What is the InChIKey of 4,5-bis(4-methoxyphenyl)-2-[[1-[(4-methylphenyl)methyl]indol-3-yl]methylideneamino]furan-3-carbonitrile?

The InChIKey is IXCQOXSVSKPAAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H29N3O3/c1-24-8-10-25(11-9-24)22-39-23-28(31-6-4-5-7-33(31)39)21-38-36-32(20-37)34(26-12-16-29(40-2)17-13-26)35(42-36)27-14-18-30(41-3)19-15-27/h4-19,21,23H,22H2,1-3H3.

What are the key properties of 4,5-bis(4-methoxyphenyl)-2-[[1-[(4-methylphenyl)methyl]indol-3-yl]methylideneamino]furan-3-carbonitrile?

4,5-bis(4-methoxyphenyl)-2-[[1-[(4-methylphenyl)methyl]indol-3-yl]methylideneamino]furan-3-carbonitrile has a molecular weight of 551.65 g/mol, XLogP of 8.56, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4,5-bis(4-methoxyphenyl)-2-[[1-[(4-methylphenyl)methyl]indol-3-yl]methylideneamino]furan-3-carbonitrile is sourced from PubChem (CID 5007245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).