5-bromo-1-methyl-3H-indol-2-one

C9H8BrNO — CID 2432666

IUPAC5-bromo-1-methyl-3H-indol-2-one
SMILESCN1C(=O)Cc2cc(Br)ccc21
InChIInChI=1S/C9H8BrNO/c1-11-8-3-2-7(10)4-6(8)5-9(11)12/h2-4H,5H2,1H3
InChIKeyWARSUKBSFLACOI-UHFFFAOYSA-N
MW226.07 g/mol
LogP1.97
Rot. Bonds

About 5-bromo-1-methyl-3H-indol-2-one

5-bromo-1-methyl-3H-indol-2-one (PubChem CID 2432666) has the molecular formula C9H8BrNO and a molecular weight of 226.07 g/mol. Its IUPAC name is 5-bromo-1-methyl-3H-indol-2-one.

Molecular Properties

Compound Name5-bromo-1-methyl-3H-indol-2-one
PubChem CID2432666
Molecular FormulaC9H8BrNO
Molecular Weight226.07 g/mol
Exact Mass224.98
IUPAC Name5-bromo-1-methyl-3H-indol-2-one
SMILESCN1C(=O)Cc2cc(Br)ccc21
InChIInChI=1S/C9H8BrNO/c1-11-8-3-2-7(10)4-6(8)5-9(11)12/h2-4H,5H2,1H3
InChIKeyWARSUKBSFLACOI-UHFFFAOYSA-N
XLogP1.97
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.07
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-1-methyl-3H-indol-2-one?
The IUPAC name of 5-bromo-1-methyl-3H-indol-2-one (CID 2432666) is 5-bromo-1-methyl-3H-indol-2-one.
What is the SMILES notation for 5-bromo-1-methyl-3H-indol-2-one?
The canonical SMILES for 5-bromo-1-methyl-3H-indol-2-one is CN1C(=O)Cc2cc(Br)ccc21.
What is the InChIKey of 5-bromo-1-methyl-3H-indol-2-one?
The InChIKey is WARSUKBSFLACOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrNO/c1-11-8-3-2-7(10)4-6(8)5-9(11)12/h2-4H,5H2,1H3.
What are the key properties of 5-bromo-1-methyl-3H-indol-2-one?
5-bromo-1-methyl-3H-indol-2-one has a molecular weight of 226.07 g/mol, XLogP of 1.97, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1-methyl-3H-indol-2-one is sourced from PubChem (CID 2432666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).