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

C16H12ClNO3S — CID 52948772

IUPAC(3E)-5-chloro-3-[(4-methylsulfonylphenyl)methylidene]-1H-indol-2-one
SMILESCS(=O)(=O)c1ccc(/C=C2/C(=O)Nc3ccc(Cl)cc32)cc1
InChIInChI=1S/C16H12ClNO3S/c1-22(20,21)12-5-2-10(3-6-12)8-14-13-9-11(17)4-7-15(13)18-16(14)19/h2-9H,1H3,(H,18,19)/b14-8+
InChIKeyQJPIFNSHIAZGMU-RIYZIHGNSA-N
MW333.80 g/mol
LogP3.24
Rot. Bonds2

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

(3E)-5-chloro-3-[(4-methylsulfonylphenyl)methylidene]-1H-indol-2-one (PubChem CID 52948772) has the molecular formula C16H12ClNO3S and a molecular weight of 333.80 g/mol. Its IUPAC name is (3E)-5-chloro-3-[(4-methylsulfonylphenyl)methylidene]-1H-indol-2-one.

Molecular Properties

Compound Name(3E)-5-chloro-3-[(4-methylsulfonylphenyl)methylidene]-1H-indol-2-one
PubChem CID52948772
Molecular FormulaC16H12ClNO3S
Molecular Weight333.80 g/mol
Exact Mass333.02
IUPAC Name(3E)-5-chloro-3-[(4-methylsulfonylphenyl)methylidene]-1H-indol-2-one
SMILESCS(=O)(=O)c1ccc(/C=C2/C(=O)Nc3ccc(Cl)cc32)cc1
InChIInChI=1S/C16H12ClNO3S/c1-22(20,21)12-5-2-10(3-6-12)8-14-13-9-11(17)4-7-15(13)18-16(14)19/h2-9H,1H3,(H,18,19)/b14-8+
InChIKeyQJPIFNSHIAZGMU-RIYZIHGNSA-N
XLogP3.24
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.80
LogP ≤ 53.24
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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Frequently Asked Questions

What is the IUPAC name of (3E)-5-chloro-3-[(4-methylsulfonylphenyl)methylidene]-1H-indol-2-one?
The IUPAC name of (3E)-5-chloro-3-[(4-methylsulfonylphenyl)methylidene]-1H-indol-2-one (CID 52948772) is (3E)-5-chloro-3-[(4-methylsulfonylphenyl)methylidene]-1H-indol-2-one.
What is the SMILES notation for (3E)-5-chloro-3-[(4-methylsulfonylphenyl)methylidene]-1H-indol-2-one?
The canonical SMILES for (3E)-5-chloro-3-[(4-methylsulfonylphenyl)methylidene]-1H-indol-2-one is CS(=O)(=O)c1ccc(/C=C2/C(=O)Nc3ccc(Cl)cc32)cc1.
What is the InChIKey of (3E)-5-chloro-3-[(4-methylsulfonylphenyl)methylidene]-1H-indol-2-one?
The InChIKey is QJPIFNSHIAZGMU-RIYZIHGNSA-N. The full InChI is InChI=1S/C16H12ClNO3S/c1-22(20,21)12-5-2-10(3-6-12)8-14-13-9-11(17)4-7-15(13)18-16(14)19/h2-9H,1H3,(H,18,19)/b14-8+.
What are the key properties of (3E)-5-chloro-3-[(4-methylsulfonylphenyl)methylidene]-1H-indol-2-one?
(3E)-5-chloro-3-[(4-methylsulfonylphenyl)methylidene]-1H-indol-2-one has a molecular weight of 333.80 g/mol, XLogP of 3.24, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-5-chloro-3-[(4-methylsulfonylphenyl)methylidene]-1H-indol-2-one is sourced from PubChem (CID 52948772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).