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

C24H15ClF4N2 — CID 158099261

IUPAC5-fluoro-3-[1H-indol-3-yl-[4-(trifluoromethyl)phenyl]methylidene]indol-1-ium chloride
SMILESFc1ccc2c(c1)C(=C(c1ccc(C(F)(F)F)cc1)c1c[nH]c3ccccc13)C=[NH+]2.[Cl-]
InChIInChI=1S/C24H14F4N2.ClH/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;1H
InChIKeyPYZVKSASRKOCQX-UHFFFAOYSA-N
MW442.84 g/mol
LogP2.09
Rot. Bonds2

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

5-fluoro-3-[1H-indol-3-yl-[4-(trifluoromethyl)phenyl]methylidene]indol-1-ium chloride (PubChem CID 158099261) has the molecular formula C24H15ClF4N2 and a molecular weight of 442.84 g/mol. Its IUPAC name is 5-fluoro-3-[1H-indol-3-yl-[4-(trifluoromethyl)phenyl]methylidene]indol-1-ium chloride.

Molecular Properties

Compound Name5-fluoro-3-[1H-indol-3-yl-[4-(trifluoromethyl)phenyl]methylidene]indol-1-ium chloride
PubChem CID158099261
Molecular FormulaC24H15ClF4N2
Molecular Weight442.84 g/mol
Exact Mass442.09
IUPAC Name5-fluoro-3-[1H-indol-3-yl-[4-(trifluoromethyl)phenyl]methylidene]indol-1-ium chloride
SMILESFc1ccc2c(c1)C(=C(c1ccc(C(F)(F)F)cc1)c1c[nH]c3ccccc13)C=[NH+]2.[Cl-]
InChIInChI=1S/C24H14F4N2.ClH/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;1H
InChIKeyPYZVKSASRKOCQX-UHFFFAOYSA-N
XLogP2.09
TPSA29.76 Ų
H-Bond Donors2
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.84
LogP ≤ 52.09
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
CID 169425143
(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
(3Z)-3-[1H-indol-3-yl-[4-(trifluoromethyl)phenyl]methylidene]-1-propylindol-1-ium chloride
CID 164610260
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

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-3-[1H-indol-3-yl-[4-(trifluoromethyl)phenyl]methylidene]indol-1-ium chloride?
The IUPAC name of 5-fluoro-3-[1H-indol-3-yl-[4-(trifluoromethyl)phenyl]methylidene]indol-1-ium chloride (CID 158099261) is 5-fluoro-3-[1H-indol-3-yl-[4-(trifluoromethyl)phenyl]methylidene]indol-1-ium chloride.
What is the SMILES notation for 5-fluoro-3-[1H-indol-3-yl-[4-(trifluoromethyl)phenyl]methylidene]indol-1-ium chloride?
The canonical SMILES for 5-fluoro-3-[1H-indol-3-yl-[4-(trifluoromethyl)phenyl]methylidene]indol-1-ium chloride is Fc1ccc2c(c1)C(=C(c1ccc(C(F)(F)F)cc1)c1c[nH]c3ccccc13)C=[NH+]2.[Cl-].
What is the InChIKey of 5-fluoro-3-[1H-indol-3-yl-[4-(trifluoromethyl)phenyl]methylidene]indol-1-ium chloride?
The InChIKey is PYZVKSASRKOCQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H14F4N2.ClH/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;1H.
What are the key properties of 5-fluoro-3-[1H-indol-3-yl-[4-(trifluoromethyl)phenyl]methylidene]indol-1-ium chloride?
5-fluoro-3-[1H-indol-3-yl-[4-(trifluoromethyl)phenyl]methylidene]indol-1-ium chloride has a molecular weight of 442.84 g/mol, XLogP of 2.09, 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 chloride is sourced from PubChem (CID 158099261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).