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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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).