2-[3-[2-cyano-2-[4-(trifluoromethyl)phenyl]ethenyl]indol-1-yl]acetamide

C20H14F3N3O — CID 3604032

IUPAC2-[3-[2-cyano-2-[4-(trifluoromethyl)phenyl]ethenyl]indol-1-yl]acetamide
SMILESN#CC(=Cc1cn(CC(N)=O)c2ccccc12)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C20H14F3N3O/c21-20(22,23)16-7-5-13(6-8-16)14(10-24)9-15-11-26(12-19(25)27)18-4-2-1-3-17(15)18/h1-9,11H,12H2,(H2,25,27)
InChIKeyYTBSZZPVRCGLLQ-UHFFFAOYSA-N
MW369.35 g/mol
LogP4.21
Rot. Bonds4

About 2-[3-[2-cyano-2-[4-(trifluoromethyl)phenyl]ethenyl]indol-1-yl]acetamide

2-[3-[2-cyano-2-[4-(trifluoromethyl)phenyl]ethenyl]indol-1-yl]acetamide (PubChem CID 3604032) has the molecular formula C20H14F3N3O and a molecular weight of 369.35 g/mol. Its IUPAC name is 2-[3-[2-cyano-2-[4-(trifluoromethyl)phenyl]ethenyl]indol-1-yl]acetamide.

Molecular Properties

Compound Name2-[3-[2-cyano-2-[4-(trifluoromethyl)phenyl]ethenyl]indol-1-yl]acetamide
PubChem CID3604032
Molecular FormulaC20H14F3N3O
Molecular Weight369.35 g/mol
Exact Mass369.11
IUPAC Name2-[3-[2-cyano-2-[4-(trifluoromethyl)phenyl]ethenyl]indol-1-yl]acetamide
SMILESN#CC(=Cc1cn(CC(N)=O)c2ccccc12)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C20H14F3N3O/c21-20(22,23)16-7-5-13(6-8-16)14(10-24)9-15-11-26(12-19(25)27)18-4-2-1-3-17(15)18/h1-9,11H,12H2,(H2,25,27)
InChIKeyYTBSZZPVRCGLLQ-UHFFFAOYSA-N
XLogP4.21
TPSA71.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.35
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-cyano-2-[4-(trifluoromethyl)phenyl]ethenyl]indol-1-yl]acetamide?
The IUPAC name of 2-[3-[2-cyano-2-[4-(trifluoromethyl)phenyl]ethenyl]indol-1-yl]acetamide (CID 3604032) is 2-[3-[2-cyano-2-[4-(trifluoromethyl)phenyl]ethenyl]indol-1-yl]acetamide.
What is the SMILES notation for 2-[3-[2-cyano-2-[4-(trifluoromethyl)phenyl]ethenyl]indol-1-yl]acetamide?
The canonical SMILES for 2-[3-[2-cyano-2-[4-(trifluoromethyl)phenyl]ethenyl]indol-1-yl]acetamide is N#CC(=Cc1cn(CC(N)=O)c2ccccc12)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2-[3-[2-cyano-2-[4-(trifluoromethyl)phenyl]ethenyl]indol-1-yl]acetamide?
The InChIKey is YTBSZZPVRCGLLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14F3N3O/c21-20(22,23)16-7-5-13(6-8-16)14(10-24)9-15-11-26(12-19(25)27)18-4-2-1-3-17(15)18/h1-9,11H,12H2,(H2,25,27).
What are the key properties of 2-[3-[2-cyano-2-[4-(trifluoromethyl)phenyl]ethenyl]indol-1-yl]acetamide?
2-[3-[2-cyano-2-[4-(trifluoromethyl)phenyl]ethenyl]indol-1-yl]acetamide has a molecular weight of 369.35 g/mol, XLogP of 4.21, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-cyano-2-[4-(trifluoromethyl)phenyl]ethenyl]indol-1-yl]acetamide is sourced from PubChem (CID 3604032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).