1-[2,4-dichloro-3-[[5-methyl-6-(trifluoromethyl)-1H-indol-2-yl]methyl]phenyl]ethanone;ethane

C21H20Cl2F3NO — CID 145206450

IUPAC1-[2,4-dichloro-3-[[5-methyl-6-(trifluoromethyl)-1H-indol-2-yl]methyl]phenyl]ethanone;ethane
SMILESCC.CC(=O)c1ccc(Cl)c(Cc2cc3cc(C)c(C(F)(F)F)cc3[nH]2)c1Cl
InChIInChI=1S/C19H14Cl2F3NO.C2H6/c1-9-5-11-6-12(25-17(11)8-15(9)19(22,23)24)7-14-16(20)4-3-13(10(2)26)18(14)21;1-2/h3-6,8,25H,7H2,1-2H3;1-2H3
InChIKeyXFSQKELYLQDNJD-UHFFFAOYSA-N
MW430.30 g/mol
LogP7.62
Rot. Bonds3

About 1-[2,4-dichloro-3-[[5-methyl-6-(trifluoromethyl)-1H-indol-2-yl]methyl]phenyl]ethanone;ethane

1-[2,4-dichloro-3-[[5-methyl-6-(trifluoromethyl)-1H-indol-2-yl]methyl]phenyl]ethanone;ethane (PubChem CID 145206450) has the molecular formula C21H20Cl2F3NO and a molecular weight of 430.30 g/mol. Its IUPAC name is 1-[2,4-dichloro-3-[[5-methyl-6-(trifluoromethyl)-1H-indol-2-yl]methyl]phenyl]ethanone;ethane.

Molecular Properties

Compound Name1-[2,4-dichloro-3-[[5-methyl-6-(trifluoromethyl)-1H-indol-2-yl]methyl]phenyl]ethanone;ethane
PubChem CID145206450
Molecular FormulaC21H20Cl2F3NO
Molecular Weight430.30 g/mol
Exact Mass429.09
IUPAC Name1-[2,4-dichloro-3-[[5-methyl-6-(trifluoromethyl)-1H-indol-2-yl]methyl]phenyl]ethanone;ethane
SMILESCC.CC(=O)c1ccc(Cl)c(Cc2cc3cc(C)c(C(F)(F)F)cc3[nH]2)c1Cl
InChIInChI=1S/C19H14Cl2F3NO.C2H6/c1-9-5-11-6-12(25-17(11)8-15(9)19(22,23)24)7-14-16(20)4-3-13(10(2)26)18(14)21;1-2/h3-6,8,25H,7H2,1-2H3;1-2H3
InChIKeyXFSQKELYLQDNJD-UHFFFAOYSA-N
XLogP7.62
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.30
LogP ≤ 57.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-[2,4-dichloro-3-[[5-methyl-6-(trifluoromethyl)-1H-indol-2-yl]methyl]phenyl]ethanone;ethane?
The IUPAC name of 1-[2,4-dichloro-3-[[5-methyl-6-(trifluoromethyl)-1H-indol-2-yl]methyl]phenyl]ethanone;ethane (CID 145206450) is 1-[2,4-dichloro-3-[[5-methyl-6-(trifluoromethyl)-1H-indol-2-yl]methyl]phenyl]ethanone;ethane.
What is the SMILES notation for 1-[2,4-dichloro-3-[[5-methyl-6-(trifluoromethyl)-1H-indol-2-yl]methyl]phenyl]ethanone;ethane?
The canonical SMILES for 1-[2,4-dichloro-3-[[5-methyl-6-(trifluoromethyl)-1H-indol-2-yl]methyl]phenyl]ethanone;ethane is CC.CC(=O)c1ccc(Cl)c(Cc2cc3cc(C)c(C(F)(F)F)cc3[nH]2)c1Cl.
What is the InChIKey of 1-[2,4-dichloro-3-[[5-methyl-6-(trifluoromethyl)-1H-indol-2-yl]methyl]phenyl]ethanone;ethane?
The InChIKey is XFSQKELYLQDNJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14Cl2F3NO.C2H6/c1-9-5-11-6-12(25-17(11)8-15(9)19(22,23)24)7-14-16(20)4-3-13(10(2)26)18(14)21;1-2/h3-6,8,25H,7H2,1-2H3;1-2H3.
What are the key properties of 1-[2,4-dichloro-3-[[5-methyl-6-(trifluoromethyl)-1H-indol-2-yl]methyl]phenyl]ethanone;ethane?
1-[2,4-dichloro-3-[[5-methyl-6-(trifluoromethyl)-1H-indol-2-yl]methyl]phenyl]ethanone;ethane has a molecular weight of 430.30 g/mol, XLogP of 7.62, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,4-dichloro-3-[[5-methyl-6-(trifluoromethyl)-1H-indol-2-yl]methyl]phenyl]ethanone;ethane is sourced from PubChem (CID 145206450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).