1-(6-bromo-2-methyl-1H-indol-3-yl)-2,2,2-trifluoroethanone;ethane

C13H13BrF3NO — CID 144993430

IUPAC1-(6-bromo-2-methyl-1H-indol-3-yl)-2,2,2-trifluoroethanone;ethane
SMILESCC.Cc1[nH]c2cc(Br)ccc2c1C(=O)C(F)(F)F
InChIInChI=1S/C11H7BrF3NO.C2H6/c1-5-9(10(17)11(13,14)15)7-3-2-6(12)4-8(7)16-5;1-2/h2-4,16H,1H3;1-2H3
InChIKeyZINXIQOZYYSSMA-UHFFFAOYSA-N
MW336.15 g/mol
LogP5.01
Rot. Bonds1

About 1-(6-bromo-2-methyl-1H-indol-3-yl)-2,2,2-trifluoroethanone;ethane

1-(6-bromo-2-methyl-1H-indol-3-yl)-2,2,2-trifluoroethanone;ethane (PubChem CID 144993430) has the molecular formula C13H13BrF3NO and a molecular weight of 336.15 g/mol. Its IUPAC name is 1-(6-bromo-2-methyl-1H-indol-3-yl)-2,2,2-trifluoroethanone;ethane.

Molecular Properties

Compound Name1-(6-bromo-2-methyl-1H-indol-3-yl)-2,2,2-trifluoroethanone;ethane
PubChem CID144993430
Molecular FormulaC13H13BrF3NO
Molecular Weight336.15 g/mol
Exact Mass335.01
IUPAC Name1-(6-bromo-2-methyl-1H-indol-3-yl)-2,2,2-trifluoroethanone;ethane
SMILESCC.Cc1[nH]c2cc(Br)ccc2c1C(=O)C(F)(F)F
InChIInChI=1S/C11H7BrF3NO.C2H6/c1-5-9(10(17)11(13,14)15)7-3-2-6(12)4-8(7)16-5;1-2/h2-4,16H,1H3;1-2H3
InChIKeyZINXIQOZYYSSMA-UHFFFAOYSA-N
XLogP5.01
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.15
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

3-(6-bromo-2-methyl-1H-indol-3-yl)-3-oxopropanenitrile
CID 84743323
1-[6-bromo-2-[2-(3,5-dichlorophenyl)ethyl]-1H-indol-3-yl]-2,2,2-trifluoroethanone
CID 118648678
1-(2,6-dimethyl-1H-indol-3-yl)ethanone
CID 51342127
3-acetyl-2-methyl-1H-indole-6-carboxylic acid
CID 105470655
6-bromo-1-methyl-3-(2,2,2-trifluoroacetyl)indole-2-carboxylic acid
CID 84646920
2-(6-bromo-2-methyl-1H-indol-3-yl)-2-hydroxyacetic acid
CID 115073019
3-(6-bromo-2-methyl-1H-indol-3-yl)propanoic acid
CID 28806785
6-fluoro-2-methyl-1H-indole-3-carboxylic acid
CID 82402312
5-bromo-N,N,2-trimethyl-1H-indole-3-carboxamide
CID 65335394
(2,4-dibromophenyl)-(2-methyl-1H-indol-3-yl)methanone
CID 107949694
1-(6-bromo-2-methyl-1H-indol-3-yl)-N,N-dimethylmethanamine
CID 13384095
2-(5-bromo-2-methyl-1H-indol-3-yl)-2-methylpropanoic acid
CID 82502343

Frequently Asked Questions

What is the IUPAC name of 1-(6-bromo-2-methyl-1H-indol-3-yl)-2,2,2-trifluoroethanone;ethane?
The IUPAC name of 1-(6-bromo-2-methyl-1H-indol-3-yl)-2,2,2-trifluoroethanone;ethane (CID 144993430) is 1-(6-bromo-2-methyl-1H-indol-3-yl)-2,2,2-trifluoroethanone;ethane.
What is the SMILES notation for 1-(6-bromo-2-methyl-1H-indol-3-yl)-2,2,2-trifluoroethanone;ethane?
The canonical SMILES for 1-(6-bromo-2-methyl-1H-indol-3-yl)-2,2,2-trifluoroethanone;ethane is CC.Cc1[nH]c2cc(Br)ccc2c1C(=O)C(F)(F)F.
What is the InChIKey of 1-(6-bromo-2-methyl-1H-indol-3-yl)-2,2,2-trifluoroethanone;ethane?
The InChIKey is ZINXIQOZYYSSMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7BrF3NO.C2H6/c1-5-9(10(17)11(13,14)15)7-3-2-6(12)4-8(7)16-5;1-2/h2-4,16H,1H3;1-2H3.
What are the key properties of 1-(6-bromo-2-methyl-1H-indol-3-yl)-2,2,2-trifluoroethanone;ethane?
1-(6-bromo-2-methyl-1H-indol-3-yl)-2,2,2-trifluoroethanone;ethane has a molecular weight of 336.15 g/mol, XLogP of 5.01, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-bromo-2-methyl-1H-indol-3-yl)-2,2,2-trifluoroethanone;ethane is sourced from PubChem (CID 144993430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).