3-[1H-indol-3-yl-[4-(trifluoromethyl)phenyl]methylidene]-1-propylindol-1-ium

C27H22F3N2+ — CID 159313072

About 3-[1H-indol-3-yl-[4-(trifluoromethyl)phenyl]methylidene]-1-propylindol-1-ium

3-[1H-indol-3-yl-[4-(trifluoromethyl)phenyl]methylidene]-1-propylindol-1-ium (PubChem CID 159313072) has the molecular formula C27H22F3N2+ and a molecular weight of 431.48 g/mol. Its IUPAC name is 3-[1H-indol-3-yl-[4-(trifluoromethyl)phenyl]methylidene]-1-propylindol-1-ium.

Molecular Properties

• Compound Name: 3-[1H-indol-3-yl-[4-(trifluoromethyl)phenyl]methylidene]-1-propylindol-1-ium
• PubChem CID: 159313072
• Molecular Formula: C27H22F3N2+
• Molecular Weight: 431.48 g/mol
• Exact Mass: 431.17
• IUPAC Name: 3-[1H-indol-3-yl-[4-(trifluoromethyl)phenyl]methylidene]-1-propylindol-1-ium
• SMILES: CCC[N+]1=CC(=C(c2ccc(C(F)(F)F)cc2)c2c[nH]c3ccccc23)c2ccccc21
• InChI: InChI=1S/C27H21F3N2/c1-2-15-32-17-23(21-8-4-6-10-25(21)32)26(18-11-13-19(14-12-18)27(28,29)30)22-16-31-24-9-5-3-7-20(22)24/h3-14,16-17H,2,15H2,1H3/p+1
• InChIKey: NDDVARQXYKUARU-UHFFFAOYSA-O
• XLogP: 7.28
• TPSA: 18.80 Ų
• H-Bond Donors: 1
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	431.48
LogP ≤ 5	7.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[1H-indol-3-yl-[4-(trifluoromethyl)phenyl]methylidene]-1-propylindol-1-ium?

The IUPAC name of 3-[1H-indol-3-yl-[4-(trifluoromethyl)phenyl]methylidene]-1-propylindol-1-ium (CID 159313072) is 3-[1H-indol-3-yl-[4-(trifluoromethyl)phenyl]methylidene]-1-propylindol-1-ium.

What is the SMILES notation for 3-[1H-indol-3-yl-[4-(trifluoromethyl)phenyl]methylidene]-1-propylindol-1-ium?

The canonical SMILES for 3-[1H-indol-3-yl-[4-(trifluoromethyl)phenyl]methylidene]-1-propylindol-1-ium is CCC[N+]1=CC(=C(c2ccc(C(F)(F)F)cc2)c2c[nH]c3ccccc23)c2ccccc21.

What is the InChIKey of 3-[1H-indol-3-yl-[4-(trifluoromethyl)phenyl]methylidene]-1-propylindol-1-ium?

The InChIKey is NDDVARQXYKUARU-UHFFFAOYSA-O. The full InChI is InChI=1S/C27H21F3N2/c1-2-15-32-17-23(21-8-4-6-10-25(21)32)26(18-11-13-19(14-12-18)27(28,29)30)22-16-31-24-9-5-3-7-20(22)24/h3-14,16-17H,2,15H2,1H3/p+1.

What are the key properties of 3-[1H-indol-3-yl-[4-(trifluoromethyl)phenyl]methylidene]-1-propylindol-1-ium?

3-[1H-indol-3-yl-[4-(trifluoromethyl)phenyl]methylidene]-1-propylindol-1-ium has a molecular weight of 431.48 g/mol, XLogP of 7.28, 4 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1H-indol-3-yl-[4-(trifluoromethyl)phenyl]methylidene]-1-propylindol-1-ium is sourced from PubChem (CID 159313072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).