2-phenyl-1-[3-(trifluoromethyl)phenyl]-6,7-dihydro-5H-indol-4-one

C21H16F3NO — CID 1180585

IUPAC2-phenyl-1-[3-(trifluoromethyl)phenyl]-6,7-dihydro-5H-indol-4-one
SMILESO=C1CCCc2c1cc(-c1ccccc1)n2-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H16F3NO/c22-21(23,24)15-8-4-9-16(12-15)25-18-10-5-11-20(26)17(18)13-19(25)14-6-2-1-3-7-14/h1-4,6-9,12-13H,5,10-11H2
InChIKeyCAARICQTZIBFMF-UHFFFAOYSA-N
MW355.36 g/mol
LogP5.68
Rot. Bonds2

About 2-phenyl-1-[3-(trifluoromethyl)phenyl]-6,7-dihydro-5H-indol-4-one

2-phenyl-1-[3-(trifluoromethyl)phenyl]-6,7-dihydro-5H-indol-4-one (PubChem CID 1180585) has the molecular formula C21H16F3NO and a molecular weight of 355.36 g/mol. Its IUPAC name is 2-phenyl-1-[3-(trifluoromethyl)phenyl]-6,7-dihydro-5H-indol-4-one.

Molecular Properties

Compound Name2-phenyl-1-[3-(trifluoromethyl)phenyl]-6,7-dihydro-5H-indol-4-one
PubChem CID1180585
Molecular FormulaC21H16F3NO
Molecular Weight355.36 g/mol
Exact Mass355.12
IUPAC Name2-phenyl-1-[3-(trifluoromethyl)phenyl]-6,7-dihydro-5H-indol-4-one
SMILESO=C1CCCc2c1cc(-c1ccccc1)n2-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H16F3NO/c22-21(23,24)15-8-4-9-16(12-15)25-18-10-5-11-20(26)17(18)13-19(25)14-6-2-1-3-7-14/h1-4,6-9,12-13H,5,10-11H2
InChIKeyCAARICQTZIBFMF-UHFFFAOYSA-N
XLogP5.68
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.36
LogP ≤ 55.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_B(29)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-phenyl-1-[3-(trifluoromethyl)phenyl]-6,7-dihydro-5H-indol-4-one?
The IUPAC name of 2-phenyl-1-[3-(trifluoromethyl)phenyl]-6,7-dihydro-5H-indol-4-one (CID 1180585) is 2-phenyl-1-[3-(trifluoromethyl)phenyl]-6,7-dihydro-5H-indol-4-one.
What is the SMILES notation for 2-phenyl-1-[3-(trifluoromethyl)phenyl]-6,7-dihydro-5H-indol-4-one?
The canonical SMILES for 2-phenyl-1-[3-(trifluoromethyl)phenyl]-6,7-dihydro-5H-indol-4-one is O=C1CCCc2c1cc(-c1ccccc1)n2-c1cccc(C(F)(F)F)c1.
What is the InChIKey of 2-phenyl-1-[3-(trifluoromethyl)phenyl]-6,7-dihydro-5H-indol-4-one?
The InChIKey is CAARICQTZIBFMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F3NO/c22-21(23,24)15-8-4-9-16(12-15)25-18-10-5-11-20(26)17(18)13-19(25)14-6-2-1-3-7-14/h1-4,6-9,12-13H,5,10-11H2.
What are the key properties of 2-phenyl-1-[3-(trifluoromethyl)phenyl]-6,7-dihydro-5H-indol-4-one?
2-phenyl-1-[3-(trifluoromethyl)phenyl]-6,7-dihydro-5H-indol-4-one has a molecular weight of 355.36 g/mol, XLogP of 5.68, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-1-[3-(trifluoromethyl)phenyl]-6,7-dihydro-5H-indol-4-one is sourced from PubChem (CID 1180585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).