1-phenyl-2-[2-[4-(trifluoromethyl)phenyl]ethynyl]indole

C23H14F3N — CID 53329005

IUPAC1-phenyl-2-[2-[4-(trifluoromethyl)phenyl]ethynyl]indole
SMILESFC(F)(F)c1ccc(C#Cc2cc3ccccc3n2-c2ccccc2)cc1
InChIInChI=1S/C23H14F3N/c24-23(25,26)19-13-10-17(11-14-19)12-15-21-16-18-6-4-5-9-22(18)27(21)20-7-2-1-3-8-20/h1-11,13-14,16H
InChIKeyZYASEDZSJFRTQS-UHFFFAOYSA-N
MW361.37 g/mol
LogP6.05
Rot. Bonds1

About 1-phenyl-2-[2-[4-(trifluoromethyl)phenyl]ethynyl]indole

1-phenyl-2-[2-[4-(trifluoromethyl)phenyl]ethynyl]indole (PubChem CID 53329005) has the molecular formula C23H14F3N and a molecular weight of 361.37 g/mol. Its IUPAC name is 1-phenyl-2-[2-[4-(trifluoromethyl)phenyl]ethynyl]indole.

Molecular Properties

Compound Name1-phenyl-2-[2-[4-(trifluoromethyl)phenyl]ethynyl]indole
PubChem CID53329005
Molecular FormulaC23H14F3N
Molecular Weight361.37 g/mol
Exact Mass361.11
IUPAC Name1-phenyl-2-[2-[4-(trifluoromethyl)phenyl]ethynyl]indole
SMILESFC(F)(F)c1ccc(C#Cc2cc3ccccc3n2-c2ccccc2)cc1
InChIInChI=1S/C23H14F3N/c24-23(25,26)19-13-10-17(11-14-19)12-15-21-16-18-6-4-5-9-22(18)27(21)20-7-2-1-3-8-20/h1-11,13-14,16H
InChIKeyZYASEDZSJFRTQS-UHFFFAOYSA-N
XLogP6.05
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.37
LogP ≤ 56.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

6-fluoro-1-phenyl-2-(2-phenylethynyl)indole
CID 135017015
1-(trifluoromethyl)-4-[2-[4-[2-[4-[2-[4-(trifluoromethyl)phenyl]ethynyl]phenyl]ethynyl]phenyl]ethynyl]benzene
CID 86099970
6-fluoro-1-(4-methylphenyl)-2-(2-phenylethynyl)indole
CID 135017017
1,4-bis(3,5-ditert-butylphenyl)-2,5-bis[2-[2-[4-(trifluoromethyl)phenyl]ethynyl]phenyl]pyrrolo[3,2-b]pyrrole
CID 132839412
1-(4-bromo-2-nitrophenyl)-2-[2-(4-tert-butylphenyl)ethynyl]indole
CID 162405957
1-(trifluoromethyl)-4-[4-[2-[4-(trifluoromethyl)phenyl]ethynyl]phenyl]benzene
CID 143875518
1-(trifluoromethyl)-4-[(E)-2-[4-[2-[4-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]phenyl]ethynyl]phenyl]ethenyl]benzene
CID 59221378
1-[4-(hydroxymethyl)phenyl]indole-2-carbonitrile
CID 10354639
9-[4-[2-(4-tert-butylphenyl)ethynyl]phenyl]carbazole
CID 141209126
9-phenyl-3-(2-phenylethynyl)carbazole
CID 162470888
2-phenyl-1-[2-[4-(trifluoromethyl)phenyl]ethynyl]-3,4-dihydro-1H-isoquinoline
CID 102418039
1-[2-(4-methylphenyl)ethynyl]-4-[2-[4-(trifluoromethyl)phenyl]ethynyl]naphthalene
CID 59146812

Frequently Asked Questions

What is the IUPAC name of 1-phenyl-2-[2-[4-(trifluoromethyl)phenyl]ethynyl]indole?
The IUPAC name of 1-phenyl-2-[2-[4-(trifluoromethyl)phenyl]ethynyl]indole (CID 53329005) is 1-phenyl-2-[2-[4-(trifluoromethyl)phenyl]ethynyl]indole.
What is the SMILES notation for 1-phenyl-2-[2-[4-(trifluoromethyl)phenyl]ethynyl]indole?
The canonical SMILES for 1-phenyl-2-[2-[4-(trifluoromethyl)phenyl]ethynyl]indole is FC(F)(F)c1ccc(C#Cc2cc3ccccc3n2-c2ccccc2)cc1.
What is the InChIKey of 1-phenyl-2-[2-[4-(trifluoromethyl)phenyl]ethynyl]indole?
The InChIKey is ZYASEDZSJFRTQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14F3N/c24-23(25,26)19-13-10-17(11-14-19)12-15-21-16-18-6-4-5-9-22(18)27(21)20-7-2-1-3-8-20/h1-11,13-14,16H.
What are the key properties of 1-phenyl-2-[2-[4-(trifluoromethyl)phenyl]ethynyl]indole?
1-phenyl-2-[2-[4-(trifluoromethyl)phenyl]ethynyl]indole has a molecular weight of 361.37 g/mol, XLogP of 6.05, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-2-[2-[4-(trifluoromethyl)phenyl]ethynyl]indole is sourced from PubChem (CID 53329005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).