(3Z)-3-[(6-fluoro-1H-indol-3-yl)-[4-(trifluoromethyl)phenyl]methylidene]-1-methylindol-1-ium

C25H17F4N2+ — CID 155772377

IUPAC(3Z)-3-[(6-fluoro-1H-indol-3-yl)-[4-(trifluoromethyl)phenyl]methylidene]-1-methylindol-1-ium
SMILESC[N+]1=C/C(=C(/c2ccc(C(F)(F)F)cc2)c2c[nH]c3cc(F)ccc23)c2ccccc21
InChIInChI=1S/C25H16F4N2/c1-31-14-21(19-4-2-3-5-23(19)31)24(15-6-8-16(9-7-15)25(27,28)29)20-13-30-22-12-17(26)10-11-18(20)22/h2-14H,1H3/p+1
InChIKeyAYZXQFRDOOBDJP-UHFFFAOYSA-O
MW421.42 g/mol
LogP6.64
Rot. Bonds2

About (3Z)-3-[(6-fluoro-1H-indol-3-yl)-[4-(trifluoromethyl)phenyl]methylidene]-1-methylindol-1-ium

(3Z)-3-[(6-fluoro-1H-indol-3-yl)-[4-(trifluoromethyl)phenyl]methylidene]-1-methylindol-1-ium (PubChem CID 155772377) has the molecular formula C25H17F4N2+ and a molecular weight of 421.42 g/mol. Its IUPAC name is (3Z)-3-[(6-fluoro-1H-indol-3-yl)-[4-(trifluoromethyl)phenyl]methylidene]-1-methylindol-1-ium.

Molecular Properties

Compound Name(3Z)-3-[(6-fluoro-1H-indol-3-yl)-[4-(trifluoromethyl)phenyl]methylidene]-1-methylindol-1-ium
PubChem CID155772377
Molecular FormulaC25H17F4N2+
Molecular Weight421.42 g/mol
Exact Mass421.13
IUPAC Name(3Z)-3-[(6-fluoro-1H-indol-3-yl)-[4-(trifluoromethyl)phenyl]methylidene]-1-methylindol-1-ium
SMILESC[N+]1=C/C(=C(/c2ccc(C(F)(F)F)cc2)c2c[nH]c3cc(F)ccc23)c2ccccc21
InChIInChI=1S/C25H16F4N2/c1-31-14-21(19-4-2-3-5-23(19)31)24(15-6-8-16(9-7-15)25(27,28)29)20-13-30-22-12-17(26)10-11-18(20)22/h2-14H,1H3/p+1
InChIKeyAYZXQFRDOOBDJP-UHFFFAOYSA-O
XLogP6.64
TPSA18.80 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.42
LogP ≤ 56.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

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'}

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Related Compounds

3-[1H-indol-3-yl-[4-(trifluoromethyl)phenyl]methylidene]-1-propylindol-1-ium
CID 159313072
(3Z)-3-[1H-indol-3-yl-[4-(trifluoromethyl)phenyl]methylidene]-1-propylindol-1-ium chloride
CID 164610260
5-fluoro-3-[1H-indol-3-yl-[4-(trifluoromethyl)phenyl]methylidene]indol-1-ium
CID 169425143
5-fluoro-3-[1H-indol-3-yl-[4-(trifluoromethyl)phenyl]methylidene]indole
CID 158099262
(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]indol-1-ium chloride
CID 158099261
(3Z)-3-[1H-indol-3-yl-[4-(trifluoromethyl)phenyl]methylidene]-7-methoxyindole
CID 155772104
6-fluoro-N-[4-(trifluoromethyl)phenyl]-1H-indole-3-carboxamide
CID 113206284
2-[1H-indol-3-yl-[4-(trifluoromethyl)phenyl]methylidene]propanedinitrile
CID 154708719
(6-fluoro-1H-indol-3-yl)-(4-fluoro-3-methylphenyl)methanone
CID 63209854
(3Z)-3-[(5-hydroxy-1H-indol-3-yl)-[4-(trifluoromethyl)phenyl]methylidene]indol-5-ol
CID 155772110
methyl 3-oxo-3-[6-(trifluoromethyl)-1H-indol-3-yl]propanoate
CID 82667620

Frequently Asked Questions

What is the IUPAC name of (3Z)-3-[(6-fluoro-1H-indol-3-yl)-[4-(trifluoromethyl)phenyl]methylidene]-1-methylindol-1-ium?
The IUPAC name of (3Z)-3-[(6-fluoro-1H-indol-3-yl)-[4-(trifluoromethyl)phenyl]methylidene]-1-methylindol-1-ium (CID 155772377) is (3Z)-3-[(6-fluoro-1H-indol-3-yl)-[4-(trifluoromethyl)phenyl]methylidene]-1-methylindol-1-ium.
What is the SMILES notation for (3Z)-3-[(6-fluoro-1H-indol-3-yl)-[4-(trifluoromethyl)phenyl]methylidene]-1-methylindol-1-ium?
The canonical SMILES for (3Z)-3-[(6-fluoro-1H-indol-3-yl)-[4-(trifluoromethyl)phenyl]methylidene]-1-methylindol-1-ium is C[N+]1=C/C(=C(/c2ccc(C(F)(F)F)cc2)c2c[nH]c3cc(F)ccc23)c2ccccc21.
What is the InChIKey of (3Z)-3-[(6-fluoro-1H-indol-3-yl)-[4-(trifluoromethyl)phenyl]methylidene]-1-methylindol-1-ium?
The InChIKey is AYZXQFRDOOBDJP-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H16F4N2/c1-31-14-21(19-4-2-3-5-23(19)31)24(15-6-8-16(9-7-15)25(27,28)29)20-13-30-22-12-17(26)10-11-18(20)22/h2-14H,1H3/p+1.
What are the key properties of (3Z)-3-[(6-fluoro-1H-indol-3-yl)-[4-(trifluoromethyl)phenyl]methylidene]-1-methylindol-1-ium?
(3Z)-3-[(6-fluoro-1H-indol-3-yl)-[4-(trifluoromethyl)phenyl]methylidene]-1-methylindol-1-ium has a molecular weight of 421.42 g/mol, XLogP of 6.64, 2 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-[(6-fluoro-1H-indol-3-yl)-[4-(trifluoromethyl)phenyl]methylidene]-1-methylindol-1-ium is sourced from PubChem (CID 155772377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).