2-[(2E)-2-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]-3H-inden-1-ylidene]propanedinitrile

C25H21N3 — CID 44669364

About 2-[(2E)-2-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]-3H-inden-1-ylidene]propanedinitrile

2-[(2E)-2-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]-3H-inden-1-ylidene]propanedinitrile (PubChem CID 44669364) has the molecular formula C25H21N3 and a molecular weight of 363.46 g/mol. Its IUPAC name is 2-[(2E)-2-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]-3H-inden-1-ylidene]propanedinitrile.

Molecular Properties

• Compound Name: 2-[(2E)-2-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]-3H-inden-1-ylidene]propanedinitrile
• PubChem CID: 44669364
• Molecular Formula: C25H21N3
• Molecular Weight: 363.46 g/mol
• Exact Mass: 363.17
• IUPAC Name: 2-[(2E)-2-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]-3H-inden-1-ylidene]propanedinitrile
• SMILES: CN1/C(=C/C=C2\Cc3ccccc3C2=C(C#N)C#N)C(C)(C)c2ccccc21
• InChI: InChI=1S/C25H21N3/c1-25(2)21-10-6-7-11-22(21)28(3)23(25)13-12-18-14-17-8-4-5-9-20(17)24(18)19(15-26)16-27/h4-13H,14H2,1-3H3/b18-12+,23-13+
• InChIKey: AJJUWFYIFCDQGD-SKLSXVDLSA-N
• XLogP: 5.28
• TPSA: 50.82 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 1
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	363.46
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_cyano_A(19)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(2E)-2-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]-3H-inden-1-ylidene]propanedinitrile?

The IUPAC name of 2-[(2E)-2-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]-3H-inden-1-ylidene]propanedinitrile (CID 44669364) is 2-[(2E)-2-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]-3H-inden-1-ylidene]propanedinitrile.

What is the SMILES notation for 2-[(2E)-2-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]-3H-inden-1-ylidene]propanedinitrile?

The canonical SMILES for 2-[(2E)-2-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]-3H-inden-1-ylidene]propanedinitrile is CN1/C(=C/C=C2\Cc3ccccc3C2=C(C#N)C#N)C(C)(C)c2ccccc21.

What is the InChIKey of 2-[(2E)-2-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]-3H-inden-1-ylidene]propanedinitrile?

The InChIKey is AJJUWFYIFCDQGD-SKLSXVDLSA-N. The full InChI is InChI=1S/C25H21N3/c1-25(2)21-10-6-7-11-22(21)28(3)23(25)13-12-18-14-17-8-4-5-9-20(17)24(18)19(15-26)16-27/h4-13H,14H2,1-3H3/b18-12+,23-13+.

What are the key properties of 2-[(2E)-2-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]-3H-inden-1-ylidene]propanedinitrile?

2-[(2E)-2-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]-3H-inden-1-ylidene]propanedinitrile has a molecular weight of 363.46 g/mol, XLogP of 5.28, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2E)-2-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]-3H-inden-1-ylidene]propanedinitrile is sourced from PubChem (CID 44669364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).