3-[[2-oxo-3-phenyl-5-(trifluoromethoxy)-1H-indol-3-yl]methyl]benzonitrile

C23H15F3N2O2 — CID 58485418

IUPAC3-[[2-oxo-3-phenyl-5-(trifluoromethoxy)-1H-indol-3-yl]methyl]benzonitrile
SMILESN#Cc1cccc(CC2(c3ccccc3)C(=O)Nc3ccc(OC(F)(F)F)cc32)c1
InChIInChI=1S/C23H15F3N2O2/c24-23(25,26)30-18-9-10-20-19(12-18)22(21(29)28-20,17-7-2-1-3-8-17)13-15-5-4-6-16(11-15)14-27/h1-12H,13H2,(H,28,29)
InChIKeyBKGUKRJBEPEAEV-UHFFFAOYSA-N
MW408.38 g/mol
LogP4.94
Rot. Bonds4

About 3-[[2-oxo-3-phenyl-5-(trifluoromethoxy)-1H-indol-3-yl]methyl]benzonitrile

3-[[2-oxo-3-phenyl-5-(trifluoromethoxy)-1H-indol-3-yl]methyl]benzonitrile (PubChem CID 58485418) has the molecular formula C23H15F3N2O2 and a molecular weight of 408.38 g/mol. Its IUPAC name is 3-[[2-oxo-3-phenyl-5-(trifluoromethoxy)-1H-indol-3-yl]methyl]benzonitrile.

Molecular Properties

Compound Name3-[[2-oxo-3-phenyl-5-(trifluoromethoxy)-1H-indol-3-yl]methyl]benzonitrile
PubChem CID58485418
Molecular FormulaC23H15F3N2O2
Molecular Weight408.38 g/mol
Exact Mass408.11
IUPAC Name3-[[2-oxo-3-phenyl-5-(trifluoromethoxy)-1H-indol-3-yl]methyl]benzonitrile
SMILESN#Cc1cccc(CC2(c3ccccc3)C(=O)Nc3ccc(OC(F)(F)F)cc32)c1
InChIInChI=1S/C23H15F3N2O2/c24-23(25,26)30-18-9-10-20-19(12-18)22(21(29)28-20,17-7-2-1-3-8-17)13-15-5-4-6-16(11-15)14-27/h1-12H,13H2,(H,28,29)
InChIKeyBKGUKRJBEPEAEV-UHFFFAOYSA-N
XLogP4.94
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.38
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-oxo-3-phenyl-5-(trifluoromethoxy)-1H-indol-3-yl]methyl]benzonitrile?
The IUPAC name of 3-[[2-oxo-3-phenyl-5-(trifluoromethoxy)-1H-indol-3-yl]methyl]benzonitrile (CID 58485418) is 3-[[2-oxo-3-phenyl-5-(trifluoromethoxy)-1H-indol-3-yl]methyl]benzonitrile.
What is the SMILES notation for 3-[[2-oxo-3-phenyl-5-(trifluoromethoxy)-1H-indol-3-yl]methyl]benzonitrile?
The canonical SMILES for 3-[[2-oxo-3-phenyl-5-(trifluoromethoxy)-1H-indol-3-yl]methyl]benzonitrile is N#Cc1cccc(CC2(c3ccccc3)C(=O)Nc3ccc(OC(F)(F)F)cc32)c1.
What is the InChIKey of 3-[[2-oxo-3-phenyl-5-(trifluoromethoxy)-1H-indol-3-yl]methyl]benzonitrile?
The InChIKey is BKGUKRJBEPEAEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15F3N2O2/c24-23(25,26)30-18-9-10-20-19(12-18)22(21(29)28-20,17-7-2-1-3-8-17)13-15-5-4-6-16(11-15)14-27/h1-12H,13H2,(H,28,29).
What are the key properties of 3-[[2-oxo-3-phenyl-5-(trifluoromethoxy)-1H-indol-3-yl]methyl]benzonitrile?
3-[[2-oxo-3-phenyl-5-(trifluoromethoxy)-1H-indol-3-yl]methyl]benzonitrile has a molecular weight of 408.38 g/mol, XLogP of 4.94, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-oxo-3-phenyl-5-(trifluoromethoxy)-1H-indol-3-yl]methyl]benzonitrile is sourced from PubChem (CID 58485418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).