5-bromo-3-[(3,5-dimethoxyphenyl)methylidene]-4-methyl-1H-indol-2-one

C18H16BrNO3 — CID 57254091

IUPAC5-bromo-3-[(3,5-dimethoxyphenyl)methylidene]-4-methyl-1H-indol-2-one
SMILESCOc1cc(C=C2C(=O)Nc3ccc(Br)c(C)c32)cc(OC)c1
InChIInChI=1S/C18H16BrNO3/c1-10-15(19)4-5-16-17(10)14(18(21)20-16)8-11-6-12(22-2)9-13(7-11)23-3/h4-9H,1-3H3,(H,20,21)
InChIKeyBSRUNIQRISBOPC-UHFFFAOYSA-N
MW374.23 g/mol
LogP4.27
Rot. Bonds3

About 5-bromo-3-[(3,5-dimethoxyphenyl)methylidene]-4-methyl-1H-indol-2-one

5-bromo-3-[(3,5-dimethoxyphenyl)methylidene]-4-methyl-1H-indol-2-one (PubChem CID 57254091) has the molecular formula C18H16BrNO3 and a molecular weight of 374.23 g/mol. Its IUPAC name is 5-bromo-3-[(3,5-dimethoxyphenyl)methylidene]-4-methyl-1H-indol-2-one.

Molecular Properties

Compound Name5-bromo-3-[(3,5-dimethoxyphenyl)methylidene]-4-methyl-1H-indol-2-one
PubChem CID57254091
Molecular FormulaC18H16BrNO3
Molecular Weight374.23 g/mol
Exact Mass373.03
IUPAC Name5-bromo-3-[(3,5-dimethoxyphenyl)methylidene]-4-methyl-1H-indol-2-one
SMILESCOc1cc(C=C2C(=O)Nc3ccc(Br)c(C)c32)cc(OC)c1
InChIInChI=1S/C18H16BrNO3/c1-10-15(19)4-5-16-17(10)14(18(21)20-16)8-11-6-12(22-2)9-13(7-11)23-3/h4-9H,1-3H3,(H,20,21)
InChIKeyBSRUNIQRISBOPC-UHFFFAOYSA-N
XLogP4.27
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.23
LogP ≤ 54.27
H-Bond Donors ≤ 51
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-[(4-chlorophenyl)methylidene]-4-methyl-1H-indol-2-one
CID 57307455
5-bromo-3-[(3,4-difluorophenyl)methylidene]-4-methyl-1H-indol-2-one
CID 57131127
5-bromo-4-methyl-3-[(4-propoxyphenyl)methylidene]-1H-indol-2-one
CID 57258764
5-bromo-4-methyl-3-[(4-propan-2-ylphenyl)methylidene]-1H-indol-2-one
CID 57082735
5-bromo-4-methyl-3-[(4-phenylphenyl)methylidene]-1H-indol-2-one
CID 57225450
5-bromo-3-[(2-hydroxy-6-methoxyphenyl)methylidene]-4-methyl-1H-indol-2-one
CID 57052503
5-bromo-3-[(3-bromo-5-chloro-2-hydroxyphenyl)methylidene]-4-methyl-1H-indol-2-one
CID 57099549
5-bromo-4-methyl-3-[(5-methylfuran-2-yl)methylidene]-1H-indol-2-one
CID 57037010
5-bromo-3-[(3,5-diethyl-1H-pyrrol-2-yl)methylidene]-4-methyl-1H-indol-2-one
CID 69418090
(3E)-3-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-5-methoxy-1H-indol-2-one
CID 118714393
5-bromo-3-[(1,4-dimethylpyrrol-3-yl)methylidene]-4-methyl-1H-indol-2-one
CID 57210129
5-bromo-3-[(2-chloro-4-hydroxyphenyl)methylidene]-4-methyl-1H-indol-2-one
CID 57038682

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-[(3,5-dimethoxyphenyl)methylidene]-4-methyl-1H-indol-2-one?
The IUPAC name of 5-bromo-3-[(3,5-dimethoxyphenyl)methylidene]-4-methyl-1H-indol-2-one (CID 57254091) is 5-bromo-3-[(3,5-dimethoxyphenyl)methylidene]-4-methyl-1H-indol-2-one.
What is the SMILES notation for 5-bromo-3-[(3,5-dimethoxyphenyl)methylidene]-4-methyl-1H-indol-2-one?
The canonical SMILES for 5-bromo-3-[(3,5-dimethoxyphenyl)methylidene]-4-methyl-1H-indol-2-one is COc1cc(C=C2C(=O)Nc3ccc(Br)c(C)c32)cc(OC)c1.
What is the InChIKey of 5-bromo-3-[(3,5-dimethoxyphenyl)methylidene]-4-methyl-1H-indol-2-one?
The InChIKey is BSRUNIQRISBOPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BrNO3/c1-10-15(19)4-5-16-17(10)14(18(21)20-16)8-11-6-12(22-2)9-13(7-11)23-3/h4-9H,1-3H3,(H,20,21).
What are the key properties of 5-bromo-3-[(3,5-dimethoxyphenyl)methylidene]-4-methyl-1H-indol-2-one?
5-bromo-3-[(3,5-dimethoxyphenyl)methylidene]-4-methyl-1H-indol-2-one has a molecular weight of 374.23 g/mol, XLogP of 4.27, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-[(3,5-dimethoxyphenyl)methylidene]-4-methyl-1H-indol-2-one is sourced from PubChem (CID 57254091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).