1,1,1-trifluoro-4-[1-phenyl-3-(2-phenylethyl)indol-5-yl]butan-2-one

C26H22F3NO — CID 59317914

IUPAC1,1,1-trifluoro-4-[1-phenyl-3-(2-phenylethyl)indol-5-yl]butan-2-one
SMILESO=C(CCc1ccc2c(c1)c(CCc1ccccc1)cn2-c1ccccc1)C(F)(F)F
InChIInChI=1S/C26H22F3NO/c27-26(28,29)25(31)16-13-20-12-15-24-23(17-20)21(14-11-19-7-3-1-4-8-19)18-30(24)22-9-5-2-6-10-22/h1-10,12,15,17-18H,11,13-14,16H2
InChIKeyXLHIKBZKAFPGNY-UHFFFAOYSA-N
MW421.46 g/mol
LogP6.48
Rot. Bonds7

About 1,1,1-trifluoro-4-[1-phenyl-3-(2-phenylethyl)indol-5-yl]butan-2-one

1,1,1-trifluoro-4-[1-phenyl-3-(2-phenylethyl)indol-5-yl]butan-2-one (PubChem CID 59317914) has the molecular formula C26H22F3NO and a molecular weight of 421.46 g/mol. Its IUPAC name is 1,1,1-trifluoro-4-[1-phenyl-3-(2-phenylethyl)indol-5-yl]butan-2-one.

Molecular Properties

Compound Name1,1,1-trifluoro-4-[1-phenyl-3-(2-phenylethyl)indol-5-yl]butan-2-one
PubChem CID59317914
Molecular FormulaC26H22F3NO
Molecular Weight421.46 g/mol
Exact Mass421.17
IUPAC Name1,1,1-trifluoro-4-[1-phenyl-3-(2-phenylethyl)indol-5-yl]butan-2-one
SMILESO=C(CCc1ccc2c(c1)c(CCc1ccccc1)cn2-c1ccccc1)C(F)(F)F
InChIInChI=1S/C26H22F3NO/c27-26(28,29)25(31)16-13-20-12-15-24-23(17-20)21(14-11-19-7-3-1-4-8-19)18-30(24)22-9-5-2-6-10-22/h1-10,12,15,17-18H,11,13-14,16H2
InChIKeyXLHIKBZKAFPGNY-UHFFFAOYSA-N
XLogP6.48
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.46
LogP ≤ 56.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-4-[1-phenyl-3-(2-phenylethyl)indol-5-yl]butan-2-one?
The IUPAC name of 1,1,1-trifluoro-4-[1-phenyl-3-(2-phenylethyl)indol-5-yl]butan-2-one (CID 59317914) is 1,1,1-trifluoro-4-[1-phenyl-3-(2-phenylethyl)indol-5-yl]butan-2-one.
What is the SMILES notation for 1,1,1-trifluoro-4-[1-phenyl-3-(2-phenylethyl)indol-5-yl]butan-2-one?
The canonical SMILES for 1,1,1-trifluoro-4-[1-phenyl-3-(2-phenylethyl)indol-5-yl]butan-2-one is O=C(CCc1ccc2c(c1)c(CCc1ccccc1)cn2-c1ccccc1)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-4-[1-phenyl-3-(2-phenylethyl)indol-5-yl]butan-2-one?
The InChIKey is XLHIKBZKAFPGNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F3NO/c27-26(28,29)25(31)16-13-20-12-15-24-23(17-20)21(14-11-19-7-3-1-4-8-19)18-30(24)22-9-5-2-6-10-22/h1-10,12,15,17-18H,11,13-14,16H2.
What are the key properties of 1,1,1-trifluoro-4-[1-phenyl-3-(2-phenylethyl)indol-5-yl]butan-2-one?
1,1,1-trifluoro-4-[1-phenyl-3-(2-phenylethyl)indol-5-yl]butan-2-one has a molecular weight of 421.46 g/mol, XLogP of 6.48, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-4-[1-phenyl-3-(2-phenylethyl)indol-5-yl]butan-2-one is sourced from PubChem (CID 59317914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).