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

C27H22ClF3N2 — CID 164610260

IUPAC(3Z)-3-[1H-indol-3-yl-[4-(trifluoromethyl)phenyl]methylidene]-1-propylindol-1-ium chloride
SMILESCCC[N+]1=C/C(=C(/c2ccc(C(F)(F)F)cc2)c2c[nH]c3ccccc23)c2ccccc21.[Cl-]
InChIInChI=1S/C27H21F3N2.ClH/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;1H
InChIKeyTWXRABJYDDQBNM-UHFFFAOYSA-N
MW466.93 g/mol
LogP4.29
Rot. Bonds4

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

(3Z)-3-[1H-indol-3-yl-[4-(trifluoromethyl)phenyl]methylidene]-1-propylindol-1-ium chloride (PubChem CID 164610260) has the molecular formula C27H22ClF3N2 and a molecular weight of 466.93 g/mol. Its IUPAC name is (3Z)-3-[1H-indol-3-yl-[4-(trifluoromethyl)phenyl]methylidene]-1-propylindol-1-ium chloride.

Molecular Properties

Compound Name(3Z)-3-[1H-indol-3-yl-[4-(trifluoromethyl)phenyl]methylidene]-1-propylindol-1-ium chloride
PubChem CID164610260
Molecular FormulaC27H22ClF3N2
Molecular Weight466.93 g/mol
Exact Mass466.14
IUPAC Name(3Z)-3-[1H-indol-3-yl-[4-(trifluoromethyl)phenyl]methylidene]-1-propylindol-1-ium chloride
SMILESCCC[N+]1=C/C(=C(/c2ccc(C(F)(F)F)cc2)c2c[nH]c3ccccc23)c2ccccc21.[Cl-]
InChIInChI=1S/C27H21F3N2.ClH/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;1H
InChIKeyTWXRABJYDDQBNM-UHFFFAOYSA-N
XLogP4.29
TPSA18.80 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.93
LogP ≤ 54.29
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-[(6-fluoro-1H-indol-3-yl)-[4-(trifluoromethyl)phenyl]methylidene]-1-methylindol-1-ium
CID 155772377
5-fluoro-3-[1H-indol-3-yl-[4-(trifluoromethyl)phenyl]methylidene]indol-1-ium chloride
CID 158099261
5-fluoro-3-[1H-indol-3-yl-[4-(trifluoromethyl)phenyl]methylidene]indol-1-ium
CID 169425143
(3Z)-3-[1H-indol-3-yl-[4-(trifluoromethyl)phenyl]methylidene]-7-methoxyindole
CID 155772104
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
2-[1H-indol-3-yl-[4-(trifluoromethyl)phenyl]methylidene]propanedinitrile
CID 154708719
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-[(5-hydroxy-1H-indol-3-yl)-[4-(trifluoromethyl)phenyl]methylidene]indol-5-ol
CID 155772110
3-[(1-ethylpyridin-1-ium-3-yl)-(1H-indol-3-yl)methylidene]indole
CID 158832849

Frequently Asked Questions

What is the IUPAC name of (3Z)-3-[1H-indol-3-yl-[4-(trifluoromethyl)phenyl]methylidene]-1-propylindol-1-ium chloride?
The IUPAC name of (3Z)-3-[1H-indol-3-yl-[4-(trifluoromethyl)phenyl]methylidene]-1-propylindol-1-ium chloride (CID 164610260) is (3Z)-3-[1H-indol-3-yl-[4-(trifluoromethyl)phenyl]methylidene]-1-propylindol-1-ium chloride.
What is the SMILES notation for (3Z)-3-[1H-indol-3-yl-[4-(trifluoromethyl)phenyl]methylidene]-1-propylindol-1-ium chloride?
The canonical SMILES for (3Z)-3-[1H-indol-3-yl-[4-(trifluoromethyl)phenyl]methylidene]-1-propylindol-1-ium chloride is CCC[N+]1=C/C(=C(/c2ccc(C(F)(F)F)cc2)c2c[nH]c3ccccc23)c2ccccc21.[Cl-].
What is the InChIKey of (3Z)-3-[1H-indol-3-yl-[4-(trifluoromethyl)phenyl]methylidene]-1-propylindol-1-ium chloride?
The InChIKey is TWXRABJYDDQBNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21F3N2.ClH/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;1H.
What are the key properties of (3Z)-3-[1H-indol-3-yl-[4-(trifluoromethyl)phenyl]methylidene]-1-propylindol-1-ium chloride?
(3Z)-3-[1H-indol-3-yl-[4-(trifluoromethyl)phenyl]methylidene]-1-propylindol-1-ium chloride has a molecular weight of 466.93 g/mol, XLogP of 4.29, 4 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-[1H-indol-3-yl-[4-(trifluoromethyl)phenyl]methylidene]-1-propylindol-1-ium chloride is sourced from PubChem (CID 164610260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).