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

C16H13NO3S — CID 52946283

IUPAC(3E)-3-[(4-methylsulfonylphenyl)methylidene]-1H-indol-2-one
SMILESCS(=O)(=O)c1ccc(/C=C2/C(=O)Nc3ccccc32)cc1
InChIInChI=1S/C16H13NO3S/c1-21(19,20)12-8-6-11(7-9-12)10-14-13-4-2-3-5-15(13)17-16(14)18/h2-10H,1H3,(H,17,18)/b14-10+
InChIKeyCAUDPCMLJQNFAE-GXDHUFHOSA-N
MW299.35 g/mol
LogP2.58
Rot. Bonds2

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

(3E)-3-[(4-methylsulfonylphenyl)methylidene]-1H-indol-2-one (PubChem CID 52946283) has the molecular formula C16H13NO3S and a molecular weight of 299.35 g/mol. Its IUPAC name is (3E)-3-[(4-methylsulfonylphenyl)methylidene]-1H-indol-2-one.

Molecular Properties

Compound Name(3E)-3-[(4-methylsulfonylphenyl)methylidene]-1H-indol-2-one
PubChem CID52946283
Molecular FormulaC16H13NO3S
Molecular Weight299.35 g/mol
Exact Mass299.06
IUPAC Name(3E)-3-[(4-methylsulfonylphenyl)methylidene]-1H-indol-2-one
SMILESCS(=O)(=O)c1ccc(/C=C2/C(=O)Nc3ccccc32)cc1
InChIInChI=1S/C16H13NO3S/c1-21(19,20)12-8-6-11(7-9-12)10-14-13-4-2-3-5-15(13)17-16(14)18/h2-10H,1H3,(H,17,18)/b14-10+
InChIKeyCAUDPCMLJQNFAE-GXDHUFHOSA-N
XLogP2.58
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.35
LogP ≤ 52.58
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)-3-[(4-methylsulfonylphenyl)methylidene]-1H-indol-2-one?
The IUPAC name of (3E)-3-[(4-methylsulfonylphenyl)methylidene]-1H-indol-2-one (CID 52946283) is (3E)-3-[(4-methylsulfonylphenyl)methylidene]-1H-indol-2-one.
What is the SMILES notation for (3E)-3-[(4-methylsulfonylphenyl)methylidene]-1H-indol-2-one?
The canonical SMILES for (3E)-3-[(4-methylsulfonylphenyl)methylidene]-1H-indol-2-one is CS(=O)(=O)c1ccc(/C=C2/C(=O)Nc3ccccc32)cc1.
What is the InChIKey of (3E)-3-[(4-methylsulfonylphenyl)methylidene]-1H-indol-2-one?
The InChIKey is CAUDPCMLJQNFAE-GXDHUFHOSA-N. The full InChI is InChI=1S/C16H13NO3S/c1-21(19,20)12-8-6-11(7-9-12)10-14-13-4-2-3-5-15(13)17-16(14)18/h2-10H,1H3,(H,17,18)/b14-10+.
What are the key properties of (3E)-3-[(4-methylsulfonylphenyl)methylidene]-1H-indol-2-one?
(3E)-3-[(4-methylsulfonylphenyl)methylidene]-1H-indol-2-one has a molecular weight of 299.35 g/mol, XLogP of 2.58, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[(4-methylsulfonylphenyl)methylidene]-1H-indol-2-one is sourced from PubChem (CID 52946283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).