1-[5-[2-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]indol-3-yl]thiophen-2-yl]ethanone

C23H18F3NOS — CID 59066218

IUPAC1-[5-[2-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]indol-3-yl]thiophen-2-yl]ethanone
SMILESCC(=O)c1ccc(-c2c(C)n(Cc3cccc(C(F)(F)F)c3)c3ccccc23)s1
InChIInChI=1S/C23H18F3NOS/c1-14-22(21-11-10-20(29-21)15(2)28)18-8-3-4-9-19(18)27(14)13-16-6-5-7-17(12-16)23(24,25)26/h3-12H,13H2,1-2H3
InChIKeyGDTVQPZKARGHKA-UHFFFAOYSA-N
MW413.46 g/mol
LogP6.95
Rot. Bonds4

About 1-[5-[2-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]indol-3-yl]thiophen-2-yl]ethanone

1-[5-[2-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]indol-3-yl]thiophen-2-yl]ethanone (PubChem CID 59066218) has the molecular formula C23H18F3NOS and a molecular weight of 413.46 g/mol. Its IUPAC name is 1-[5-[2-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]indol-3-yl]thiophen-2-yl]ethanone.

Molecular Properties

Compound Name1-[5-[2-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]indol-3-yl]thiophen-2-yl]ethanone
PubChem CID59066218
Molecular FormulaC23H18F3NOS
Molecular Weight413.46 g/mol
Exact Mass413.11
IUPAC Name1-[5-[2-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]indol-3-yl]thiophen-2-yl]ethanone
SMILESCC(=O)c1ccc(-c2c(C)n(Cc3cccc(C(F)(F)F)c3)c3ccccc23)s1
InChIInChI=1S/C23H18F3NOS/c1-14-22(21-11-10-20(29-21)15(2)28)18-8-3-4-9-19(18)27(14)13-16-6-5-7-17(12-16)23(24,25)26/h3-12H,13H2,1-2H3
InChIKeyGDTVQPZKARGHKA-UHFFFAOYSA-N
XLogP6.95
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.46
LogP ≤ 56.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[2-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]indol-3-yl]thiophen-2-yl]ethanone?
The IUPAC name of 1-[5-[2-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]indol-3-yl]thiophen-2-yl]ethanone (CID 59066218) is 1-[5-[2-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]indol-3-yl]thiophen-2-yl]ethanone.
What is the SMILES notation for 1-[5-[2-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]indol-3-yl]thiophen-2-yl]ethanone?
The canonical SMILES for 1-[5-[2-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]indol-3-yl]thiophen-2-yl]ethanone is CC(=O)c1ccc(-c2c(C)n(Cc3cccc(C(F)(F)F)c3)c3ccccc23)s1.
What is the InChIKey of 1-[5-[2-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]indol-3-yl]thiophen-2-yl]ethanone?
The InChIKey is GDTVQPZKARGHKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F3NOS/c1-14-22(21-11-10-20(29-21)15(2)28)18-8-3-4-9-19(18)27(14)13-16-6-5-7-17(12-16)23(24,25)26/h3-12H,13H2,1-2H3.
What are the key properties of 1-[5-[2-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]indol-3-yl]thiophen-2-yl]ethanone?
1-[5-[2-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]indol-3-yl]thiophen-2-yl]ethanone has a molecular weight of 413.46 g/mol, XLogP of 6.95, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[2-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]indol-3-yl]thiophen-2-yl]ethanone is sourced from PubChem (CID 59066218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).