1-[3-oxo-3-phenyl-1-[4-(trifluoromethyl)phenyl]propyl]indole-3-carbonitrile

C25H17F3N2O — CID 177472474

IUPAC1-[3-oxo-3-phenyl-1-[4-(trifluoromethyl)phenyl]propyl]indole-3-carbonitrile
SMILESN#Cc1cn(C(CC(=O)c2ccccc2)c2ccc(C(F)(F)F)cc2)c2ccccc12
InChIInChI=1S/C25H17F3N2O/c26-25(27,28)20-12-10-17(11-13-20)23(14-24(31)18-6-2-1-3-7-18)30-16-19(15-29)21-8-4-5-9-22(21)30/h1-13,16,23H,14H2
InChIKeyKTEZMWOOVWOECD-UHFFFAOYSA-N
MW418.42 g/mol
LogP6.39
Rot. Bonds5

About 1-[3-oxo-3-phenyl-1-[4-(trifluoromethyl)phenyl]propyl]indole-3-carbonitrile

1-[3-oxo-3-phenyl-1-[4-(trifluoromethyl)phenyl]propyl]indole-3-carbonitrile (PubChem CID 177472474) has the molecular formula C25H17F3N2O and a molecular weight of 418.42 g/mol. Its IUPAC name is 1-[3-oxo-3-phenyl-1-[4-(trifluoromethyl)phenyl]propyl]indole-3-carbonitrile.

Molecular Properties

Compound Name1-[3-oxo-3-phenyl-1-[4-(trifluoromethyl)phenyl]propyl]indole-3-carbonitrile
PubChem CID177472474
Molecular FormulaC25H17F3N2O
Molecular Weight418.42 g/mol
Exact Mass418.13
IUPAC Name1-[3-oxo-3-phenyl-1-[4-(trifluoromethyl)phenyl]propyl]indole-3-carbonitrile
SMILESN#Cc1cn(C(CC(=O)c2ccccc2)c2ccc(C(F)(F)F)cc2)c2ccccc12
InChIInChI=1S/C25H17F3N2O/c26-25(27,28)20-12-10-17(11-13-20)23(14-24(31)18-6-2-1-3-7-18)30-16-19(15-29)21-8-4-5-9-22(21)30/h1-13,16,23H,14H2
InChIKeyKTEZMWOOVWOECD-UHFFFAOYSA-N
XLogP6.39
TPSA45.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.42
LogP ≤ 56.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[3-oxo-3-phenyl-1-[4-(trifluoromethyl)phenyl]propyl]indole-3-carbonitrile?
The IUPAC name of 1-[3-oxo-3-phenyl-1-[4-(trifluoromethyl)phenyl]propyl]indole-3-carbonitrile (CID 177472474) is 1-[3-oxo-3-phenyl-1-[4-(trifluoromethyl)phenyl]propyl]indole-3-carbonitrile.
What is the SMILES notation for 1-[3-oxo-3-phenyl-1-[4-(trifluoromethyl)phenyl]propyl]indole-3-carbonitrile?
The canonical SMILES for 1-[3-oxo-3-phenyl-1-[4-(trifluoromethyl)phenyl]propyl]indole-3-carbonitrile is N#Cc1cn(C(CC(=O)c2ccccc2)c2ccc(C(F)(F)F)cc2)c2ccccc12.
What is the InChIKey of 1-[3-oxo-3-phenyl-1-[4-(trifluoromethyl)phenyl]propyl]indole-3-carbonitrile?
The InChIKey is KTEZMWOOVWOECD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17F3N2O/c26-25(27,28)20-12-10-17(11-13-20)23(14-24(31)18-6-2-1-3-7-18)30-16-19(15-29)21-8-4-5-9-22(21)30/h1-13,16,23H,14H2.
What are the key properties of 1-[3-oxo-3-phenyl-1-[4-(trifluoromethyl)phenyl]propyl]indole-3-carbonitrile?
1-[3-oxo-3-phenyl-1-[4-(trifluoromethyl)phenyl]propyl]indole-3-carbonitrile has a molecular weight of 418.42 g/mol, XLogP of 6.39, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-oxo-3-phenyl-1-[4-(trifluoromethyl)phenyl]propyl]indole-3-carbonitrile is sourced from PubChem (CID 177472474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).