5-bromo-3-[(2-hydroxy-6-methoxyphenyl)methylidene]-4-methyl-1H-indol-2-one

C17H14BrNO3 — CID 57052503

IUPAC5-bromo-3-[(2-hydroxy-6-methoxyphenyl)methylidene]-4-methyl-1H-indol-2-one
SMILESCOc1cccc(O)c1C=C1C(=O)Nc2ccc(Br)c(C)c21
InChIInChI=1S/C17H14BrNO3/c1-9-12(18)6-7-13-16(9)11(17(21)19-13)8-10-14(20)4-3-5-15(10)22-2/h3-8,20H,1-2H3,(H,19,21)
InChIKeyAUNRBAAGQKHDSH-UHFFFAOYSA-N
MW360.21 g/mol
LogP3.96
Rot. Bonds2

About 5-bromo-3-[(2-hydroxy-6-methoxyphenyl)methylidene]-4-methyl-1H-indol-2-one

5-bromo-3-[(2-hydroxy-6-methoxyphenyl)methylidene]-4-methyl-1H-indol-2-one (PubChem CID 57052503) has the molecular formula C17H14BrNO3 and a molecular weight of 360.21 g/mol. Its IUPAC name is 5-bromo-3-[(2-hydroxy-6-methoxyphenyl)methylidene]-4-methyl-1H-indol-2-one.

Molecular Properties

Compound Name5-bromo-3-[(2-hydroxy-6-methoxyphenyl)methylidene]-4-methyl-1H-indol-2-one
PubChem CID57052503
Molecular FormulaC17H14BrNO3
Molecular Weight360.21 g/mol
Exact Mass359.02
IUPAC Name5-bromo-3-[(2-hydroxy-6-methoxyphenyl)methylidene]-4-methyl-1H-indol-2-one
SMILESCOc1cccc(O)c1C=C1C(=O)Nc2ccc(Br)c(C)c21
InChIInChI=1S/C17H14BrNO3/c1-9-12(18)6-7-13-16(9)11(17(21)19-13)8-10-14(20)4-3-5-15(10)22-2/h3-8,20H,1-2H3,(H,19,21)
InChIKeyAUNRBAAGQKHDSH-UHFFFAOYSA-N
XLogP3.96
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.21
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

5-bromo-3-[(3,5-dimethoxyphenyl)methylidene]-4-methyl-1H-indol-2-one
CID 57254091
5-bromo-4-methyl-3-[(4-phenylphenyl)methylidene]-1H-indol-2-one
CID 57225450
5-bromo-3-[(4-chlorophenyl)methylidene]-4-methyl-1H-indol-2-one
CID 57307455
5-bromo-3-[(3-bromo-5-chloro-2-hydroxyphenyl)methylidene]-4-methyl-1H-indol-2-one
CID 57099549
5-bromo-3-[(2-chloro-4-hydroxyphenyl)methylidene]-4-methyl-1H-indol-2-one
CID 57038682
5-bromo-4-methyl-3-[(5-methylfuran-2-yl)methylidene]-1H-indol-2-one
CID 57037010
5-bromo-4-methyl-3-[(4-propan-2-ylphenyl)methylidene]-1H-indol-2-one
CID 57082735
5-bromo-3-[(3,4-difluorophenyl)methylidene]-4-methyl-1H-indol-2-one
CID 57131127
5-bromo-3-[(1,4-dimethylpyrrol-3-yl)methylidene]-4-methyl-1H-indol-2-one
CID 57210129
5-bromo-4-methyl-3-[(4-propoxyphenyl)methylidene]-1H-indol-2-one
CID 57258764
5-bromo-4-methyl-3-[(3-methyl-4,5,6,7-tetrahydro-1H-indol-2-yl)methylidene]-1H-indol-2-one
CID 57067741
5-bromo-4-methyl-3-[(5-methylsulfanylthiophen-2-yl)methylidene]-1H-indol-2-one
CID 57303692

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-[(2-hydroxy-6-methoxyphenyl)methylidene]-4-methyl-1H-indol-2-one?
The IUPAC name of 5-bromo-3-[(2-hydroxy-6-methoxyphenyl)methylidene]-4-methyl-1H-indol-2-one (CID 57052503) is 5-bromo-3-[(2-hydroxy-6-methoxyphenyl)methylidene]-4-methyl-1H-indol-2-one.
What is the SMILES notation for 5-bromo-3-[(2-hydroxy-6-methoxyphenyl)methylidene]-4-methyl-1H-indol-2-one?
The canonical SMILES for 5-bromo-3-[(2-hydroxy-6-methoxyphenyl)methylidene]-4-methyl-1H-indol-2-one is COc1cccc(O)c1C=C1C(=O)Nc2ccc(Br)c(C)c21.
What is the InChIKey of 5-bromo-3-[(2-hydroxy-6-methoxyphenyl)methylidene]-4-methyl-1H-indol-2-one?
The InChIKey is AUNRBAAGQKHDSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrNO3/c1-9-12(18)6-7-13-16(9)11(17(21)19-13)8-10-14(20)4-3-5-15(10)22-2/h3-8,20H,1-2H3,(H,19,21).
What are the key properties of 5-bromo-3-[(2-hydroxy-6-methoxyphenyl)methylidene]-4-methyl-1H-indol-2-one?
5-bromo-3-[(2-hydroxy-6-methoxyphenyl)methylidene]-4-methyl-1H-indol-2-one has a molecular weight of 360.21 g/mol, XLogP of 3.96, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-[(2-hydroxy-6-methoxyphenyl)methylidene]-4-methyl-1H-indol-2-one is sourced from PubChem (CID 57052503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).