3-[3-[(Z)-[2-(2-methylphenyl)-1,3-dioxoisoquinolin-4-ylidene]methyl]indol-1-yl]propanenitrile

C28H21N3O2 — CID 29357489

About 3-[3-[(Z)-[2-(2-methylphenyl)-1,3-dioxoisoquinolin-4-ylidene]methyl]indol-1-yl]propanenitrile

3-[3-[(Z)-[2-(2-methylphenyl)-1,3-dioxoisoquinolin-4-ylidene]methyl]indol-1-yl]propanenitrile (PubChem CID 29357489) has the molecular formula C28H21N3O2 and a molecular weight of 431.50 g/mol. Its IUPAC name is 3-[3-[(Z)-[2-(2-methylphenyl)-1,3-dioxoisoquinolin-4-ylidene]methyl]indol-1-yl]propanenitrile.

Molecular Properties

• Compound Name: 3-[3-[(Z)-[2-(2-methylphenyl)-1,3-dioxoisoquinolin-4-ylidene]methyl]indol-1-yl]propanenitrile
• PubChem CID: 29357489
• Molecular Formula: C28H21N3O2
• Molecular Weight: 431.50 g/mol
• Exact Mass: 431.16
• IUPAC Name: 3-[3-[(Z)-[2-(2-methylphenyl)-1,3-dioxoisoquinolin-4-ylidene]methyl]indol-1-yl]propanenitrile
• SMILES: Cc1ccccc1N1C(=O)/C(=C\c2cn(CCC#N)c3ccccc23)c2ccccc2C1=O
• InChI: InChI=1S/C28H21N3O2/c1-19-9-2-6-13-25(19)31-27(32)23-12-4-3-11-22(23)24(28(31)33)17-20-18-30(16-8-15-29)26-14-7-5-10-21(20)26/h2-7,9-14,17-18H,8,16H2,1H3/b24-17-
• InChIKey: JXYODZCLXSEXOS-ULJHMMPZSA-N
• XLogP: 5.59
• TPSA: 66.10 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	431.50
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(Z)-[2-(2-methylphenyl)-1,3-dioxoisoquinolin-4-ylidene]methyl]indol-1-yl]propanenitrile?

The IUPAC name of 3-[3-[(Z)-[2-(2-methylphenyl)-1,3-dioxoisoquinolin-4-ylidene]methyl]indol-1-yl]propanenitrile (CID 29357489) is 3-[3-[(Z)-[2-(2-methylphenyl)-1,3-dioxoisoquinolin-4-ylidene]methyl]indol-1-yl]propanenitrile.

What is the SMILES notation for 3-[3-[(Z)-[2-(2-methylphenyl)-1,3-dioxoisoquinolin-4-ylidene]methyl]indol-1-yl]propanenitrile?

The canonical SMILES for 3-[3-[(Z)-[2-(2-methylphenyl)-1,3-dioxoisoquinolin-4-ylidene]methyl]indol-1-yl]propanenitrile is Cc1ccccc1N1C(=O)/C(=C\c2cn(CCC#N)c3ccccc23)c2ccccc2C1=O.

What is the InChIKey of 3-[3-[(Z)-[2-(2-methylphenyl)-1,3-dioxoisoquinolin-4-ylidene]methyl]indol-1-yl]propanenitrile?

The InChIKey is JXYODZCLXSEXOS-ULJHMMPZSA-N. The full InChI is InChI=1S/C28H21N3O2/c1-19-9-2-6-13-25(19)31-27(32)23-12-4-3-11-22(23)24(28(31)33)17-20-18-30(16-8-15-29)26-14-7-5-10-21(20)26/h2-7,9-14,17-18H,8,16H2,1H3/b24-17-.

What are the key properties of 3-[3-[(Z)-[2-(2-methylphenyl)-1,3-dioxoisoquinolin-4-ylidene]methyl]indol-1-yl]propanenitrile?

3-[3-[(Z)-[2-(2-methylphenyl)-1,3-dioxoisoquinolin-4-ylidene]methyl]indol-1-yl]propanenitrile has a molecular weight of 431.50 g/mol, XLogP of 5.59, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[(Z)-[2-(2-methylphenyl)-1,3-dioxoisoquinolin-4-ylidene]methyl]indol-1-yl]propanenitrile is sourced from PubChem (CID 29357489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).