4-[indol-1-ium-3-ylidene(1H-indol-3-yl)methyl]-2-(trifluoromethyl)phenol

C24H16F3N2O+ — CID 162212810

IUPAC4-[indol-1-ium-3-ylidene(1H-indol-3-yl)methyl]-2-(trifluoromethyl)phenol
SMILESOc1ccc(C(=C2C=[NH+]c3ccccc32)c2c[nH]c3ccccc23)cc1C(F)(F)F
InChIInChI=1S/C24H15F3N2O/c25-24(26,27)19-11-14(9-10-22(19)30)23(17-12-28-20-7-3-1-5-15(17)20)18-13-29-21-8-4-2-6-16(18)21/h1-13,28,30H/p+1
InChIKeyXDBOJLZTAYKHBJ-UHFFFAOYSA-O
MW405.40 g/mol
LogP4.65
Rot. Bonds2

About 4-[indol-1-ium-3-ylidene(1H-indol-3-yl)methyl]-2-(trifluoromethyl)phenol

4-[indol-1-ium-3-ylidene(1H-indol-3-yl)methyl]-2-(trifluoromethyl)phenol (PubChem CID 162212810) has the molecular formula C24H16F3N2O+ and a molecular weight of 405.40 g/mol. Its IUPAC name is 4-[indol-1-ium-3-ylidene(1H-indol-3-yl)methyl]-2-(trifluoromethyl)phenol.

Molecular Properties

Compound Name4-[indol-1-ium-3-ylidene(1H-indol-3-yl)methyl]-2-(trifluoromethyl)phenol
PubChem CID162212810
Molecular FormulaC24H16F3N2O+
Molecular Weight405.40 g/mol
Exact Mass405.12
IUPAC Name4-[indol-1-ium-3-ylidene(1H-indol-3-yl)methyl]-2-(trifluoromethyl)phenol
SMILESOc1ccc(C(=C2C=[NH+]c3ccccc32)c2c[nH]c3ccccc23)cc1C(F)(F)F
InChIInChI=1S/C24H15F3N2O/c25-24(26,27)19-11-14(9-10-22(19)30)23(17-12-28-20-7-3-1-5-15(17)20)18-13-29-21-8-4-2-6-16(18)21/h1-13,28,30H/p+1
InChIKeyXDBOJLZTAYKHBJ-UHFFFAOYSA-O
XLogP4.65
TPSA49.99 Ų
H-Bond Donors3
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.40
LogP ≤ 54.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-[(Z)-indol-1-ium-3-ylidene-[6-(trifluoromethyl)-3-pyridinyl]methyl]-1H-indole
CID 155772383
5-fluoro-3-[1H-indol-3-yl-[4-(trifluoromethyl)phenyl]methylidene]indol-1-ium
CID 169425143
3-[(Z)-(3-bromophenyl)-indol-1-ium-3-ylidenemethyl]-1H-indole
CID 155772227
5-fluoro-3-[1H-indol-3-yl-[4-(trifluoromethyl)phenyl]methylidene]indol-1-ium chloride
CID 158099261
3-[(Z)-indol-1-ium-3-ylidene-(3-methoxyphenyl)methyl]-1H-indole
CID 155772366
3-[indol-1-ium-3-ylidene-(4-methylphenyl)methyl]-1H-indole;methanesulfonate
CID 160524164
3-[(Z)-indol-1-ium-3-ylidene-(7-methoxy-1,3-benzodioxol-5-yl)methyl]-1H-indole
CID 155772278
(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
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]-7-methoxyindole
CID 155772104
(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 4-[indol-1-ium-3-ylidene(1H-indol-3-yl)methyl]-2-(trifluoromethyl)phenol?
The IUPAC name of 4-[indol-1-ium-3-ylidene(1H-indol-3-yl)methyl]-2-(trifluoromethyl)phenol (CID 162212810) is 4-[indol-1-ium-3-ylidene(1H-indol-3-yl)methyl]-2-(trifluoromethyl)phenol.
What is the SMILES notation for 4-[indol-1-ium-3-ylidene(1H-indol-3-yl)methyl]-2-(trifluoromethyl)phenol?
The canonical SMILES for 4-[indol-1-ium-3-ylidene(1H-indol-3-yl)methyl]-2-(trifluoromethyl)phenol is Oc1ccc(C(=C2C=[NH+]c3ccccc32)c2c[nH]c3ccccc23)cc1C(F)(F)F.
What is the InChIKey of 4-[indol-1-ium-3-ylidene(1H-indol-3-yl)methyl]-2-(trifluoromethyl)phenol?
The InChIKey is XDBOJLZTAYKHBJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H15F3N2O/c25-24(26,27)19-11-14(9-10-22(19)30)23(17-12-28-20-7-3-1-5-15(17)20)18-13-29-21-8-4-2-6-16(18)21/h1-13,28,30H/p+1.
What are the key properties of 4-[indol-1-ium-3-ylidene(1H-indol-3-yl)methyl]-2-(trifluoromethyl)phenol?
4-[indol-1-ium-3-ylidene(1H-indol-3-yl)methyl]-2-(trifluoromethyl)phenol has a molecular weight of 405.40 g/mol, XLogP of 4.65, 2 rotatable bonds, 3 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[indol-1-ium-3-ylidene(1H-indol-3-yl)methyl]-2-(trifluoromethyl)phenol is sourced from PubChem (CID 162212810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).