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

C15H12BrNOS2 — CID 57303692

IUPAC5-bromo-4-methyl-3-[(5-methylsulfanylthiophen-2-yl)methylidene]-1H-indol-2-one
SMILESCSc1ccc(C=C2C(=O)Nc3ccc(Br)c(C)c32)s1
InChIInChI=1S/C15H12BrNOS2/c1-8-11(16)4-5-12-14(8)10(15(18)17-12)7-9-3-6-13(19-2)20-9/h3-7H,1-2H3,(H,17,18)
InChIKeyUQCFDMYIWQOTKV-UHFFFAOYSA-N
MW366.31 g/mol
LogP5.03
Rot. Bonds2

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

5-bromo-4-methyl-3-[(5-methylsulfanylthiophen-2-yl)methylidene]-1H-indol-2-one (PubChem CID 57303692) has the molecular formula C15H12BrNOS2 and a molecular weight of 366.31 g/mol. Its IUPAC name is 5-bromo-4-methyl-3-[(5-methylsulfanylthiophen-2-yl)methylidene]-1H-indol-2-one.

Molecular Properties

Compound Name5-bromo-4-methyl-3-[(5-methylsulfanylthiophen-2-yl)methylidene]-1H-indol-2-one
PubChem CID57303692
Molecular FormulaC15H12BrNOS2
Molecular Weight366.31 g/mol
Exact Mass364.95
IUPAC Name5-bromo-4-methyl-3-[(5-methylsulfanylthiophen-2-yl)methylidene]-1H-indol-2-one
SMILESCSc1ccc(C=C2C(=O)Nc3ccc(Br)c(C)c32)s1
InChIInChI=1S/C15H12BrNOS2/c1-8-11(16)4-5-12-14(8)10(15(18)17-12)7-9-3-6-13(19-2)20-9/h3-7H,1-2H3,(H,17,18)
InChIKeyUQCFDMYIWQOTKV-UHFFFAOYSA-N
XLogP5.03
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.31
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', '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-3-[(1,4-dimethylpyrrol-3-yl)methylidene]-4-methyl-1H-indol-2-one
CID 57210129
5-bromo-4-methyl-3-[(4-propan-2-ylphenyl)methylidene]-1H-indol-2-one
CID 57082735
5-bromo-4-methyl-3-[(5-methylfuran-2-yl)methylidene]-1H-indol-2-one
CID 57037010
5-bromo-4-methyl-3-[(4-phenylphenyl)methylidene]-1H-indol-2-one
CID 57225450
5-bromo-3-[(3,5-dimethoxyphenyl)methylidene]-4-methyl-1H-indol-2-one
CID 57254091
5-bromo-4-methyl-3-[(4-propoxyphenyl)methylidene]-1H-indol-2-one
CID 57258764
5-bromo-3-[(3,5-diethyl-1H-pyrrol-2-yl)methylidene]-4-methyl-1H-indol-2-one
CID 69418090
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-[(3-methyl-4,5,6,7-tetrahydro-1H-indol-2-yl)methylidene]-1H-indol-2-one
CID 57067741

Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-methyl-3-[(5-methylsulfanylthiophen-2-yl)methylidene]-1H-indol-2-one?
The IUPAC name of 5-bromo-4-methyl-3-[(5-methylsulfanylthiophen-2-yl)methylidene]-1H-indol-2-one (CID 57303692) is 5-bromo-4-methyl-3-[(5-methylsulfanylthiophen-2-yl)methylidene]-1H-indol-2-one.
What is the SMILES notation for 5-bromo-4-methyl-3-[(5-methylsulfanylthiophen-2-yl)methylidene]-1H-indol-2-one?
The canonical SMILES for 5-bromo-4-methyl-3-[(5-methylsulfanylthiophen-2-yl)methylidene]-1H-indol-2-one is CSc1ccc(C=C2C(=O)Nc3ccc(Br)c(C)c32)s1.
What is the InChIKey of 5-bromo-4-methyl-3-[(5-methylsulfanylthiophen-2-yl)methylidene]-1H-indol-2-one?
The InChIKey is UQCFDMYIWQOTKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrNOS2/c1-8-11(16)4-5-12-14(8)10(15(18)17-12)7-9-3-6-13(19-2)20-9/h3-7H,1-2H3,(H,17,18).
What are the key properties of 5-bromo-4-methyl-3-[(5-methylsulfanylthiophen-2-yl)methylidene]-1H-indol-2-one?
5-bromo-4-methyl-3-[(5-methylsulfanylthiophen-2-yl)methylidene]-1H-indol-2-one has a molecular weight of 366.31 g/mol, XLogP of 5.03, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-methyl-3-[(5-methylsulfanylthiophen-2-yl)methylidene]-1H-indol-2-one is sourced from PubChem (CID 57303692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).