(3E)-3-[(4-methylsulfonylphenyl)methylidene]-5-nitro-1H-indol-2-one

C16H12N2O5S — CID 52948796

IUPAC(3E)-3-[(4-methylsulfonylphenyl)methylidene]-5-nitro-1H-indol-2-one
SMILESCS(=O)(=O)c1ccc(/C=C2/C(=O)Nc3ccc([N+](=O)[O-])cc32)cc1
InChIInChI=1S/C16H12N2O5S/c1-24(22,23)12-5-2-10(3-6-12)8-14-13-9-11(18(20)21)4-7-15(13)17-16(14)19/h2-9H,1H3,(H,17,19)/b14-8+
InChIKeyJZAVUDVHWTUQAA-RIYZIHGNSA-N
MW344.35 g/mol
LogP2.49
Rot. Bonds3

About (3E)-3-[(4-methylsulfonylphenyl)methylidene]-5-nitro-1H-indol-2-one

(3E)-3-[(4-methylsulfonylphenyl)methylidene]-5-nitro-1H-indol-2-one (PubChem CID 52948796) has the molecular formula C16H12N2O5S and a molecular weight of 344.35 g/mol. Its IUPAC name is (3E)-3-[(4-methylsulfonylphenyl)methylidene]-5-nitro-1H-indol-2-one.

Molecular Properties

Compound Name(3E)-3-[(4-methylsulfonylphenyl)methylidene]-5-nitro-1H-indol-2-one
PubChem CID52948796
Molecular FormulaC16H12N2O5S
Molecular Weight344.35 g/mol
Exact Mass344.05
IUPAC Name(3E)-3-[(4-methylsulfonylphenyl)methylidene]-5-nitro-1H-indol-2-one
SMILESCS(=O)(=O)c1ccc(/C=C2/C(=O)Nc3ccc([N+](=O)[O-])cc32)cc1
InChIInChI=1S/C16H12N2O5S/c1-24(22,23)12-5-2-10(3-6-12)8-14-13-9-11(18(20)21)4-7-15(13)17-16(14)19/h2-9H,1H3,(H,17,19)/b14-8+
InChIKeyJZAVUDVHWTUQAA-RIYZIHGNSA-N
XLogP2.49
TPSA106.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.35
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

E-5-Nitro-3-[[4-(sulfamoyl)phenyl]methylene]-indolin-2-one
CID 52943854
6-[methyl-[[4-(4-nitrophenyl)sulfonylphenyl]methyl]amino]-1H-benzo[cd]indol-2-one
CID 15169684
4-[(5-nitro-2-oxo-1H-indol-3-ylidene)amino]benzenesulfonamide
CID 135537166
2,5-difluoro-N-(2-oxo-3-propan-2-ylidene-1H-indol-5-yl)benzenesulfonamide
CID 162664712
E-5-Fluoro-3-[[4-(methylsulfonyl)phenyl]methylene]-indolin-2-one
CID 52943855
E-3-[[4-(Methylsulfonyl)phenyl]methylene]-indolin-2-one
CID 52946283
N-methyl-N-[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl]-4-methylsulfonyl-3-nitrobenzamide
CID 71720830
E-5-Methyl-3-[[4-(methylsulfonyl)phenyl]methylene]-indolin-2-one
CID 52945104
3-Methylthio-5-nitrooxindole
CID 326650
N-[4-(2-methyl-2,3-dihydroindol-1-yl)-4-oxobutyl]-4-methylsulfonyl-3-nitrobenzamide
CID 71716548
(2-Methyl-2,3-dihydroindol-1-yl)-[1-(4-methylsulfonyl-3-nitrobenzoyl)piperidin-4-yl]methanone
CID 71716554
N-[4-(2,3-dihydroindol-1-yl)-4-oxobutyl]-4-methylsulfonyl-3-nitrobenzamide
CID 71717777

Frequently Asked Questions

What is the IUPAC name of (3E)-3-[(4-methylsulfonylphenyl)methylidene]-5-nitro-1H-indol-2-one?
The IUPAC name of (3E)-3-[(4-methylsulfonylphenyl)methylidene]-5-nitro-1H-indol-2-one (CID 52948796) is (3E)-3-[(4-methylsulfonylphenyl)methylidene]-5-nitro-1H-indol-2-one.
What is the SMILES notation for (3E)-3-[(4-methylsulfonylphenyl)methylidene]-5-nitro-1H-indol-2-one?
The canonical SMILES for (3E)-3-[(4-methylsulfonylphenyl)methylidene]-5-nitro-1H-indol-2-one is CS(=O)(=O)c1ccc(/C=C2/C(=O)Nc3ccc([N+](=O)[O-])cc32)cc1.
What is the InChIKey of (3E)-3-[(4-methylsulfonylphenyl)methylidene]-5-nitro-1H-indol-2-one?
The InChIKey is JZAVUDVHWTUQAA-RIYZIHGNSA-N. The full InChI is InChI=1S/C16H12N2O5S/c1-24(22,23)12-5-2-10(3-6-12)8-14-13-9-11(18(20)21)4-7-15(13)17-16(14)19/h2-9H,1H3,(H,17,19)/b14-8+.
What are the key properties of (3E)-3-[(4-methylsulfonylphenyl)methylidene]-5-nitro-1H-indol-2-one?
(3E)-3-[(4-methylsulfonylphenyl)methylidene]-5-nitro-1H-indol-2-one has a molecular weight of 344.35 g/mol, XLogP of 2.49, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[(4-methylsulfonylphenyl)methylidene]-5-nitro-1H-indol-2-one is sourced from PubChem (CID 52948796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).