4,5-bis(furan-2-yl)-2-[(2-methyl-1-prop-2-enylindol-3-yl)methylideneamino]furan-3-carbonitrile

C26H19N3O3 — CID 126391055

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
• PubChem CID: 126391055
• Molecular Formula: C26H19N3O3
• Molecular Weight: 421.46 g/mol
• Exact Mass: 421.14
• IUPAC Name: 4,5-bis(furan-2-yl)-2-[(2-methyl-1-prop-2-enylindol-3-yl)methylideneamino]furan-3-carbonitrile
• SMILES: C=CCn1c(C)c(C=Nc2oc(-c3ccco3)c(-c3ccco3)c2C#N)c2ccccc21
• 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
• InChIKey: LXIDSMUMHRENKS-UHFFFAOYSA-N
• XLogP: 6.87
• TPSA: 80.50 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
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'}

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).