1-[1-methyl-3-[3-(trifluoromethyl)phenyl]indol-6-yl]ethanone

C18H14F3NO — CID 67473785

IUPAC1-[1-methyl-3-[3-(trifluoromethyl)phenyl]indol-6-yl]ethanone
SMILESCC(=O)c1ccc2c(-c3cccc(C(F)(F)F)c3)cn(C)c2c1
InChIInChI=1S/C18H14F3NO/c1-11(23)12-6-7-15-16(10-22(2)17(15)9-12)13-4-3-5-14(8-13)18(19,20)21/h3-10H,1-2H3
InChIKeyMLEIRKYGNOHJTD-UHFFFAOYSA-N
MW317.31 g/mol
LogP5.07
Rot. Bonds2

About 1-[1-methyl-3-[3-(trifluoromethyl)phenyl]indol-6-yl]ethanone

1-[1-methyl-3-[3-(trifluoromethyl)phenyl]indol-6-yl]ethanone (PubChem CID 67473785) has the molecular formula C18H14F3NO and a molecular weight of 317.31 g/mol. Its IUPAC name is 1-[1-methyl-3-[3-(trifluoromethyl)phenyl]indol-6-yl]ethanone.

Molecular Properties

Compound Name1-[1-methyl-3-[3-(trifluoromethyl)phenyl]indol-6-yl]ethanone
PubChem CID67473785
Molecular FormulaC18H14F3NO
Molecular Weight317.31 g/mol
Exact Mass317.10
IUPAC Name1-[1-methyl-3-[3-(trifluoromethyl)phenyl]indol-6-yl]ethanone
SMILESCC(=O)c1ccc2c(-c3cccc(C(F)(F)F)c3)cn(C)c2c1
InChIInChI=1S/C18H14F3NO/c1-11(23)12-6-7-15-16(10-22(2)17(15)9-12)13-4-3-5-14(8-13)18(19,20)21/h3-10H,1-2H3
InChIKeyMLEIRKYGNOHJTD-UHFFFAOYSA-N
XLogP5.07
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500317.31
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[1-methyl-3-[3-(trifluoromethyl)phenyl]indol-6-yl]ethanone?
The IUPAC name of 1-[1-methyl-3-[3-(trifluoromethyl)phenyl]indol-6-yl]ethanone (CID 67473785) is 1-[1-methyl-3-[3-(trifluoromethyl)phenyl]indol-6-yl]ethanone.
What is the SMILES notation for 1-[1-methyl-3-[3-(trifluoromethyl)phenyl]indol-6-yl]ethanone?
The canonical SMILES for 1-[1-methyl-3-[3-(trifluoromethyl)phenyl]indol-6-yl]ethanone is CC(=O)c1ccc2c(-c3cccc(C(F)(F)F)c3)cn(C)c2c1.
What is the InChIKey of 1-[1-methyl-3-[3-(trifluoromethyl)phenyl]indol-6-yl]ethanone?
The InChIKey is MLEIRKYGNOHJTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F3NO/c1-11(23)12-6-7-15-16(10-22(2)17(15)9-12)13-4-3-5-14(8-13)18(19,20)21/h3-10H,1-2H3.
What are the key properties of 1-[1-methyl-3-[3-(trifluoromethyl)phenyl]indol-6-yl]ethanone?
1-[1-methyl-3-[3-(trifluoromethyl)phenyl]indol-6-yl]ethanone has a molecular weight of 317.31 g/mol, XLogP of 5.07, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-methyl-3-[3-(trifluoromethyl)phenyl]indol-6-yl]ethanone is sourced from PubChem (CID 67473785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).