5-bromo-3-hydroxy-7-methyl-3-(2-oxopropyl)-1H-indol-2-one

C12H12BrNO3 — CID 52983472

IUPAC5-bromo-3-hydroxy-7-methyl-3-(2-oxopropyl)-1H-indol-2-one
SMILESCC(=O)CC1(O)C(=O)Nc2c(C)cc(Br)cc21
InChIInChI=1S/C12H12BrNO3/c1-6-3-8(13)4-9-10(6)14-11(16)12(9,17)5-7(2)15/h3-4,17H,5H2,1-2H3,(H,14,16)
InChIKeyINDZDYULKUOGJK-UHFFFAOYSA-N
MW298.14 g/mol
LogP1.88
Rot. Bonds2

About 5-bromo-3-hydroxy-7-methyl-3-(2-oxopropyl)-1H-indol-2-one

5-bromo-3-hydroxy-7-methyl-3-(2-oxopropyl)-1H-indol-2-one (PubChem CID 52983472) has the molecular formula C12H12BrNO3 and a molecular weight of 298.14 g/mol. Its IUPAC name is 5-bromo-3-hydroxy-7-methyl-3-(2-oxopropyl)-1H-indol-2-one.

Molecular Properties

Compound Name5-bromo-3-hydroxy-7-methyl-3-(2-oxopropyl)-1H-indol-2-one
PubChem CID52983472
Molecular FormulaC12H12BrNO3
Molecular Weight298.14 g/mol
Exact Mass297.00
IUPAC Name5-bromo-3-hydroxy-7-methyl-3-(2-oxopropyl)-1H-indol-2-one
SMILESCC(=O)CC1(O)C(=O)Nc2c(C)cc(Br)cc21
InChIInChI=1S/C12H12BrNO3/c1-6-3-8(13)4-9-10(6)14-11(16)12(9,17)5-7(2)15/h3-4,17H,5H2,1-2H3,(H,14,16)
InChIKeyINDZDYULKUOGJK-UHFFFAOYSA-N
XLogP1.88
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.14
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1,3-Dihydro-3-hydroxy-3-(2-oxopropyl)-2H-indol-2-one
CID 36460
5-bromo-3-hydroxy-3-phenyl-1,3-dihydro-2H-indol-2-one
CID 4256987
5-bromo-3-(4-fluorophenyl)-3-hydroxy-1,3-dihydro-2H-indol-2-one
CID 5297654
Mls003115172
CID 314749
5-bromo-3-hydroxy-2,3-dihydro-1H-indol-2-one
CID 2804937
5-Bromo-1-methyl-3-(trifluoromethyl)-3-hydroxyindoline-2-one
CID 24997208
5-Bromo-1,3-dihydro-3-hydroxy-3-(2-oxopropyl)-2H-indol-2-one
CID 53471
dimethyl (5-bromo-3-hydroxy-2-oxo-2,3-dihydro-1H-indol-3-yl)phosphonate
CID 2881930
3-hydroxy-3-(3-methyl-2-oxocyclohexyl)-1H-indol-2-one
CID 2982568
5-bromo-3-[2-(4-ethylphenyl)-2-oxoethyl]-3-hydroxy-1-propyl-1,3-dihydro-2H-indol-2-one
CID 3996719
5-bromo-1-butyl-3-[2-(4-ethylphenyl)-2-oxoethyl]-3-hydroxy-1,3-dihydro-2H-indol-2-one
CID 5243659
5-bromo-3-[2-(2,4-dimethylphenyl)-2-oxoethyl]-3-hydroxy-1-methyl-1,3-dihydro-2H-indol-2-one
CID 5308874

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-hydroxy-7-methyl-3-(2-oxopropyl)-1H-indol-2-one?
The IUPAC name of 5-bromo-3-hydroxy-7-methyl-3-(2-oxopropyl)-1H-indol-2-one (CID 52983472) is 5-bromo-3-hydroxy-7-methyl-3-(2-oxopropyl)-1H-indol-2-one.
What is the SMILES notation for 5-bromo-3-hydroxy-7-methyl-3-(2-oxopropyl)-1H-indol-2-one?
The canonical SMILES for 5-bromo-3-hydroxy-7-methyl-3-(2-oxopropyl)-1H-indol-2-one is CC(=O)CC1(O)C(=O)Nc2c(C)cc(Br)cc21.
What is the InChIKey of 5-bromo-3-hydroxy-7-methyl-3-(2-oxopropyl)-1H-indol-2-one?
The InChIKey is INDZDYULKUOGJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrNO3/c1-6-3-8(13)4-9-10(6)14-11(16)12(9,17)5-7(2)15/h3-4,17H,5H2,1-2H3,(H,14,16).
What are the key properties of 5-bromo-3-hydroxy-7-methyl-3-(2-oxopropyl)-1H-indol-2-one?
5-bromo-3-hydroxy-7-methyl-3-(2-oxopropyl)-1H-indol-2-one has a molecular weight of 298.14 g/mol, XLogP of 1.88, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-hydroxy-7-methyl-3-(2-oxopropyl)-1H-indol-2-one is sourced from PubChem (CID 52983472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).