2-[1H-indol-3-yl-[4-(trifluoromethyl)phenyl]methylidene]propanedinitrile

C19H10F3N3 — CID 154708719

IUPAC2-[1H-indol-3-yl-[4-(trifluoromethyl)phenyl]methylidene]propanedinitrile
SMILESN#CC(C#N)=C(c1ccc(C(F)(F)F)cc1)c1c[nH]c2ccccc12
InChIInChI=1S/C19H10F3N3/c20-19(21,22)14-7-5-12(6-8-14)18(13(9-23)10-24)16-11-25-17-4-2-1-3-15(16)17/h1-8,11,25H
InChIKeyZCIIKVYZBHNDJQ-UHFFFAOYSA-N
MW337.30 g/mol
LogP5.04
Rot. Bonds2

About 2-[1H-indol-3-yl-[4-(trifluoromethyl)phenyl]methylidene]propanedinitrile

2-[1H-indol-3-yl-[4-(trifluoromethyl)phenyl]methylidene]propanedinitrile (PubChem CID 154708719) has the molecular formula C19H10F3N3 and a molecular weight of 337.30 g/mol. Its IUPAC name is 2-[1H-indol-3-yl-[4-(trifluoromethyl)phenyl]methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[1H-indol-3-yl-[4-(trifluoromethyl)phenyl]methylidene]propanedinitrile
PubChem CID154708719
Molecular FormulaC19H10F3N3
Molecular Weight337.30 g/mol
Exact Mass337.08
IUPAC Name2-[1H-indol-3-yl-[4-(trifluoromethyl)phenyl]methylidene]propanedinitrile
SMILESN#CC(C#N)=C(c1ccc(C(F)(F)F)cc1)c1c[nH]c2ccccc12
InChIInChI=1S/C19H10F3N3/c20-19(21,22)14-7-5-12(6-8-14)18(13(9-23)10-24)16-11-25-17-4-2-1-3-15(16)17/h1-8,11,25H
InChIKeyZCIIKVYZBHNDJQ-UHFFFAOYSA-N
XLogP5.04
TPSA63.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500337.30
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_cyano_A(19)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Related Compounds

2-[(4-chlorophenyl)-(1H-indol-3-yl)methylidene]propanedinitrile
CID 154708723
3-[2,2-difluoro-1-(4-methylphenyl)ethenyl]-1H-indole
CID 172643302
3-[2,2-difluoro-1-(4-phenylphenyl)ethenyl]-1H-indole
CID 172643194
(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
(3Z)-3-[1H-indol-3-yl-[4-(trifluoromethyl)phenyl]methylidene]-1-propylindol-1-ium chloride
CID 164610260
ethane;2,2,2-trifluoro-1-(1H-indol-3-yl)ethanone
CID 91288381
5-fluoro-3-[1H-indol-3-yl-[4-(trifluoromethyl)phenyl]methylidene]indol-1-ium
CID 169425143
2-[1H-indol-3-yl(pyrrolidin-1-yl)methylidene]propanedinitrile
CID 102009944
5-fluoro-3-[1H-indol-3-yl-[4-(trifluoromethyl)phenyl]methylidene]indole
CID 158099262
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

Frequently Asked Questions

What is the IUPAC name of 2-[1H-indol-3-yl-[4-(trifluoromethyl)phenyl]methylidene]propanedinitrile?
The IUPAC name of 2-[1H-indol-3-yl-[4-(trifluoromethyl)phenyl]methylidene]propanedinitrile (CID 154708719) is 2-[1H-indol-3-yl-[4-(trifluoromethyl)phenyl]methylidene]propanedinitrile.
What is the SMILES notation for 2-[1H-indol-3-yl-[4-(trifluoromethyl)phenyl]methylidene]propanedinitrile?
The canonical SMILES for 2-[1H-indol-3-yl-[4-(trifluoromethyl)phenyl]methylidene]propanedinitrile is N#CC(C#N)=C(c1ccc(C(F)(F)F)cc1)c1c[nH]c2ccccc12.
What is the InChIKey of 2-[1H-indol-3-yl-[4-(trifluoromethyl)phenyl]methylidene]propanedinitrile?
The InChIKey is ZCIIKVYZBHNDJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H10F3N3/c20-19(21,22)14-7-5-12(6-8-14)18(13(9-23)10-24)16-11-25-17-4-2-1-3-15(16)17/h1-8,11,25H.
What are the key properties of 2-[1H-indol-3-yl-[4-(trifluoromethyl)phenyl]methylidene]propanedinitrile?
2-[1H-indol-3-yl-[4-(trifluoromethyl)phenyl]methylidene]propanedinitrile has a molecular weight of 337.30 g/mol, XLogP of 5.04, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1H-indol-3-yl-[4-(trifluoromethyl)phenyl]methylidene]propanedinitrile is sourced from PubChem (CID 154708719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).