2-[3-fluoro-5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]-1,3,3-trimethylindole

C27H30FN2+ — CID 123315437

About 2-[3-fluoro-5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]-1,3,3-trimethylindole

2-[3-fluoro-5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]-1,3,3-trimethylindole (PubChem CID 123315437) has the molecular formula C27H30FN2+ and a molecular weight of 401.55 g/mol. Its IUPAC name is 2-[3-fluoro-5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]-1,3,3-trimethylindole.

Molecular Properties

• Compound Name: 2-[3-fluoro-5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]-1,3,3-trimethylindole
• PubChem CID: 123315437
• Molecular Formula: C27H30FN2+
• Molecular Weight: 401.55 g/mol
• Exact Mass: 401.24
• IUPAC Name: 2-[3-fluoro-5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]-1,3,3-trimethylindole
• SMILES: CN1C(=CC=C(F)C=CC2=[N+](C)c3ccccc3C2(C)C)C(C)(C)c2ccccc21
• InChI: InChI=1S/C27H30FN2/c1-26(2)20-11-7-9-13-22(20)29(5)24(26)17-15-19(28)16-18-25-27(3,4)21-12-8-10-14-23(21)30(25)6/h7-18H,1-6H3/q+1
• InChIKey: MLNFDGMUAALXEH-UHFFFAOYSA-N
• XLogP: 6.41
• TPSA: 6.25 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	401.55
LogP ≤ 5	6.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-fluoro-5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]-1,3,3-trimethylindole?

The IUPAC name of 2-[3-fluoro-5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]-1,3,3-trimethylindole (CID 123315437) is 2-[3-fluoro-5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]-1,3,3-trimethylindole.

What is the SMILES notation for 2-[3-fluoro-5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]-1,3,3-trimethylindole?

The canonical SMILES for 2-[3-fluoro-5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]-1,3,3-trimethylindole is CN1C(=CC=C(F)C=CC2=[N+](C)c3ccccc3C2(C)C)C(C)(C)c2ccccc21.

What is the InChIKey of 2-[3-fluoro-5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]-1,3,3-trimethylindole?

The InChIKey is MLNFDGMUAALXEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30FN2/c1-26(2)20-11-7-9-13-22(20)29(5)24(26)17-15-19(28)16-18-25-27(3,4)21-12-8-10-14-23(21)30(25)6/h7-18H,1-6H3/q+1.

What are the key properties of 2-[3-fluoro-5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]-1,3,3-trimethylindole?

2-[3-fluoro-5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]-1,3,3-trimethylindole has a molecular weight of 401.55 g/mol, XLogP of 6.41, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-fluoro-5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]-1,3,3-trimethylindole is sourced from PubChem (CID 123315437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).