1-[6-bromo-5-(difluoromethoxy)-2,3-dihydroindol-1-yl]ethanone;1-(6-bromo-5-hydroxy-2,3-dihydroindol-1-yl)ethanone

C21H20Br2F2N2O4 — CID 67591513

IUPAC1-[6-bromo-5-(difluoromethoxy)-2,3-dihydroindol-1-yl]ethanone;1-(6-bromo-5-hydroxy-2,3-dihydroindol-1-yl)ethanone
SMILESCC(=O)N1CCc2cc(O)c(Br)cc21.CC(=O)N1CCc2cc(OC(F)F)c(Br)cc21
InChIInChI=1S/C11H10BrF2NO2.C10H10BrNO2/c1-6(16)15-3-2-7-4-10(17-11(13)14)8(12)5-9(7)15;1-6(13)12-3-2-7-4-10(14)8(11)5-9(7)12/h4-5,11H,2-3H2,1H3;4-5,14H,2-3H2,1H3
InChIKeyOUVIYTACXLXVLE-UHFFFAOYSA-N
MW562.21 g/mol
LogP5.02
Rot. Bonds2

About 1-[6-bromo-5-(difluoromethoxy)-2,3-dihydroindol-1-yl]ethanone;1-(6-bromo-5-hydroxy-2,3-dihydroindol-1-yl)ethanone

1-[6-bromo-5-(difluoromethoxy)-2,3-dihydroindol-1-yl]ethanone;1-(6-bromo-5-hydroxy-2,3-dihydroindol-1-yl)ethanone (PubChem CID 67591513) has the molecular formula C21H20Br2F2N2O4 and a molecular weight of 562.21 g/mol. Its IUPAC name is 1-[6-bromo-5-(difluoromethoxy)-2,3-dihydroindol-1-yl]ethanone;1-(6-bromo-5-hydroxy-2,3-dihydroindol-1-yl)ethanone.

Molecular Properties

Compound Name1-[6-bromo-5-(difluoromethoxy)-2,3-dihydroindol-1-yl]ethanone;1-(6-bromo-5-hydroxy-2,3-dihydroindol-1-yl)ethanone
PubChem CID67591513
Molecular FormulaC21H20Br2F2N2O4
Molecular Weight562.21 g/mol
Exact Mass559.98
IUPAC Name1-[6-bromo-5-(difluoromethoxy)-2,3-dihydroindol-1-yl]ethanone;1-(6-bromo-5-hydroxy-2,3-dihydroindol-1-yl)ethanone
SMILESCC(=O)N1CCc2cc(O)c(Br)cc21.CC(=O)N1CCc2cc(OC(F)F)c(Br)cc21
InChIInChI=1S/C11H10BrF2NO2.C10H10BrNO2/c1-6(16)15-3-2-7-4-10(17-11(13)14)8(12)5-9(7)15;1-6(13)12-3-2-7-4-10(14)8(11)5-9(7)12/h4-5,11H,2-3H2,1H3;4-5,14H,2-3H2,1H3
InChIKeyOUVIYTACXLXVLE-UHFFFAOYSA-N
XLogP5.02
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.21
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-acetyl-5-bromo-2,3-dihydroindole-6-sulfonamide
CID 55151149
(1-acetyl-5-bromo-2,3-dihydroindol-6-yl) thiohypochlorite
CID 145018684
1-acetyl-5-bromo-2,3-dihydroindole-6-carbaldehyde
CID 60758043
1-(7-fluoro-6-hydroxy-3,4-dihydro-2H-quinolin-1-yl)ethanone
CID 132513887
[1-(1-acetyl-2,3-dihydroindol-5-yl)-1-oxopropan-2-yl] 2-(difluoromethoxy)benzoate
CID 24526395
1-(6-hydroxy-7-methyl-3,4-dihydro-2H-quinolin-1-yl)ethanone
CID 14338804
1-(1-acetyl-5-bromo-2,3-dihydroindol-6-yl)propan-1-one
CID 43164765
1-acetyl-5-bromo-2,3-dihydroindole-6-sulfonamide;1-acetyl-5-bromo-2,3-dihydroindole-6-sulfonyl chloride
CID 161326108
1-(1-acetyl-5-bromo-2,3-dihydroindol-6-yl)-2-cyclopropylpropan-1-one
CID 83154759
1-(5-iodo-6-methyl-2,3-dihydroindol-1-yl)ethanone
CID 178096572
6-(difluoromethoxy)-2,3-dihydroindole-1-carboxylic acid
CID 170431060
1-(1-acetyl-5-bromo-2,3-dihydroindol-6-yl)-3-methylpentan-1-one
CID 114874017

Frequently Asked Questions

What is the IUPAC name of 1-[6-bromo-5-(difluoromethoxy)-2,3-dihydroindol-1-yl]ethanone;1-(6-bromo-5-hydroxy-2,3-dihydroindol-1-yl)ethanone?
The IUPAC name of 1-[6-bromo-5-(difluoromethoxy)-2,3-dihydroindol-1-yl]ethanone;1-(6-bromo-5-hydroxy-2,3-dihydroindol-1-yl)ethanone (CID 67591513) is 1-[6-bromo-5-(difluoromethoxy)-2,3-dihydroindol-1-yl]ethanone;1-(6-bromo-5-hydroxy-2,3-dihydroindol-1-yl)ethanone.
What is the SMILES notation for 1-[6-bromo-5-(difluoromethoxy)-2,3-dihydroindol-1-yl]ethanone;1-(6-bromo-5-hydroxy-2,3-dihydroindol-1-yl)ethanone?
The canonical SMILES for 1-[6-bromo-5-(difluoromethoxy)-2,3-dihydroindol-1-yl]ethanone;1-(6-bromo-5-hydroxy-2,3-dihydroindol-1-yl)ethanone is CC(=O)N1CCc2cc(O)c(Br)cc21.CC(=O)N1CCc2cc(OC(F)F)c(Br)cc21.
What is the InChIKey of 1-[6-bromo-5-(difluoromethoxy)-2,3-dihydroindol-1-yl]ethanone;1-(6-bromo-5-hydroxy-2,3-dihydroindol-1-yl)ethanone?
The InChIKey is OUVIYTACXLXVLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrF2NO2.C10H10BrNO2/c1-6(16)15-3-2-7-4-10(17-11(13)14)8(12)5-9(7)15;1-6(13)12-3-2-7-4-10(14)8(11)5-9(7)12/h4-5,11H,2-3H2,1H3;4-5,14H,2-3H2,1H3.
What are the key properties of 1-[6-bromo-5-(difluoromethoxy)-2,3-dihydroindol-1-yl]ethanone;1-(6-bromo-5-hydroxy-2,3-dihydroindol-1-yl)ethanone?
1-[6-bromo-5-(difluoromethoxy)-2,3-dihydroindol-1-yl]ethanone;1-(6-bromo-5-hydroxy-2,3-dihydroindol-1-yl)ethanone has a molecular weight of 562.21 g/mol, XLogP of 5.02, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-bromo-5-(difluoromethoxy)-2,3-dihydroindol-1-yl]ethanone;1-(6-bromo-5-hydroxy-2,3-dihydroindol-1-yl)ethanone is sourced from PubChem (CID 67591513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).