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

C24H15F4N2+ — CID 169425143

IUPAC5-fluoro-3-[1H-indol-3-yl-[4-(trifluoromethyl)phenyl]methylidene]indol-1-ium
SMILESFc1ccc2c(c1)C(=C(c1ccc(C(F)(F)F)cc1)c1c[nH]c3ccccc13)C=[NH+]2
InChIInChI=1S/C24H14F4N2/c25-16-9-10-22-18(11-16)20(13-30-22)23(14-5-7-15(8-6-14)24(26,27)28)19-12-29-21-4-2-1-3-17(19)21/h1-13,29H/p+1
InChIKeyJGDMJGIYGPDLHS-UHFFFAOYSA-O
MW407.39 g/mol
LogP5.08
Rot. Bonds2

About 5-fluoro-3-[1H-indol-3-yl-[4-(trifluoromethyl)phenyl]methylidene]indol-1-ium

5-fluoro-3-[1H-indol-3-yl-[4-(trifluoromethyl)phenyl]methylidene]indol-1-ium (PubChem CID 169425143) has the molecular formula C24H15F4N2+ and a molecular weight of 407.39 g/mol. Its IUPAC name is 5-fluoro-3-[1H-indol-3-yl-[4-(trifluoromethyl)phenyl]methylidene]indol-1-ium.

Molecular Properties

Compound Name5-fluoro-3-[1H-indol-3-yl-[4-(trifluoromethyl)phenyl]methylidene]indol-1-ium
PubChem CID169425143
Molecular FormulaC24H15F4N2+
Molecular Weight407.39 g/mol
Exact Mass407.12
IUPAC Name5-fluoro-3-[1H-indol-3-yl-[4-(trifluoromethyl)phenyl]methylidene]indol-1-ium
SMILESFc1ccc2c(c1)C(=C(c1ccc(C(F)(F)F)cc1)c1c[nH]c3ccccc13)C=[NH+]2
InChIInChI=1S/C24H14F4N2/c25-16-9-10-22-18(11-16)20(13-30-22)23(14-5-7-15(8-6-14)24(26,27)28)19-12-29-21-4-2-1-3-17(19)21/h1-13,29H/p+1
InChIKeyJGDMJGIYGPDLHS-UHFFFAOYSA-O
XLogP5.08
TPSA29.76 Ų
H-Bond Donors2
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.39
LogP ≤ 55.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

5-fluoro-3-[1H-indol-3-yl-[4-(trifluoromethyl)phenyl]methylidene]indol-1-ium chloride
CID 158099261
(3Z)-5-fluoro-3-[1H-indol-3-yl-[4-(trifluoromethyl)phenyl]methylidene]indole
CID 155772193
5-fluoro-3-[1H-indol-3-yl-[4-(trifluoromethyl)phenyl]methylidene]indole
CID 158099262
4-[indol-1-ium-3-ylidene(1H-indol-3-yl)methyl]-2-(trifluoromethyl)phenol
CID 162212810
3-[(Z)-indol-1-ium-3-ylidene-[6-(trifluoromethyl)-3-pyridinyl]methyl]-1H-indole
CID 155772383
(3Z)-3-[(6-fluoro-1H-indol-3-yl)-[4-(trifluoromethyl)phenyl]methylidene]-1-methylindol-1-ium
CID 155772377
3-[(Z)-(3-bromophenyl)-indol-1-ium-3-ylidenemethyl]-1H-indole
CID 155772227
3-[indol-1-ium-3-ylidene-(4-methylphenyl)methyl]-1H-indole;methanesulfonate
CID 160524164
(3Z)-3-[1H-indol-3-yl-[4-(trifluoromethyl)phenyl]methylidene]-7-methoxyindole
CID 155772104
3-[1H-indol-3-yl-[4-(trifluoromethyl)phenyl]methylidene]-1-propylindol-1-ium
CID 159313072
3-[(Z)-indol-1-ium-3-ylidene-(3-methoxyphenyl)methyl]-1H-indole
CID 155772366
(3Z)-3-[1H-indol-3-yl-[4-(trifluoromethyl)phenyl]methylidene]-1-propylindol-1-ium chloride
CID 164610260

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-3-[1H-indol-3-yl-[4-(trifluoromethyl)phenyl]methylidene]indol-1-ium?
The IUPAC name of 5-fluoro-3-[1H-indol-3-yl-[4-(trifluoromethyl)phenyl]methylidene]indol-1-ium (CID 169425143) is 5-fluoro-3-[1H-indol-3-yl-[4-(trifluoromethyl)phenyl]methylidene]indol-1-ium.
What is the SMILES notation for 5-fluoro-3-[1H-indol-3-yl-[4-(trifluoromethyl)phenyl]methylidene]indol-1-ium?
The canonical SMILES for 5-fluoro-3-[1H-indol-3-yl-[4-(trifluoromethyl)phenyl]methylidene]indol-1-ium is Fc1ccc2c(c1)C(=C(c1ccc(C(F)(F)F)cc1)c1c[nH]c3ccccc13)C=[NH+]2.
What is the InChIKey of 5-fluoro-3-[1H-indol-3-yl-[4-(trifluoromethyl)phenyl]methylidene]indol-1-ium?
The InChIKey is JGDMJGIYGPDLHS-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H14F4N2/c25-16-9-10-22-18(11-16)20(13-30-22)23(14-5-7-15(8-6-14)24(26,27)28)19-12-29-21-4-2-1-3-17(19)21/h1-13,29H/p+1.
What are the key properties of 5-fluoro-3-[1H-indol-3-yl-[4-(trifluoromethyl)phenyl]methylidene]indol-1-ium?
5-fluoro-3-[1H-indol-3-yl-[4-(trifluoromethyl)phenyl]methylidene]indol-1-ium has a molecular weight of 407.39 g/mol, XLogP of 5.08, 2 rotatable bonds, 2 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-3-[1H-indol-3-yl-[4-(trifluoromethyl)phenyl]methylidene]indol-1-ium is sourced from PubChem (CID 169425143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).