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

C17H15NO3S — CID 52945104

IUPAC(3E)-5-methyl-3-[(4-methylsulfonylphenyl)methylidene]-1H-indol-2-one
SMILESCc1ccc2c(c1)/C(=C\c1ccc(S(C)(=O)=O)cc1)C(=O)N2
InChIInChI=1S/C17H15NO3S/c1-11-3-8-16-14(9-11)15(17(19)18-16)10-12-4-6-13(7-5-12)22(2,20)21/h3-10H,1-2H3,(H,18,19)/b15-10+
InChIKeyBWDCFCDKRYYZGW-XNTDXEJSSA-N
MW313.38 g/mol
LogP2.89
Rot. Bonds2

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

(3E)-5-methyl-3-[(4-methylsulfonylphenyl)methylidene]-1H-indol-2-one (PubChem CID 52945104) has the molecular formula C17H15NO3S and a molecular weight of 313.38 g/mol. Its IUPAC name is (3E)-5-methyl-3-[(4-methylsulfonylphenyl)methylidene]-1H-indol-2-one.

Molecular Properties

Compound Name(3E)-5-methyl-3-[(4-methylsulfonylphenyl)methylidene]-1H-indol-2-one
PubChem CID52945104
Molecular FormulaC17H15NO3S
Molecular Weight313.38 g/mol
Exact Mass313.08
IUPAC Name(3E)-5-methyl-3-[(4-methylsulfonylphenyl)methylidene]-1H-indol-2-one
SMILESCc1ccc2c(c1)/C(=C\c1ccc(S(C)(=O)=O)cc1)C(=O)N2
InChIInChI=1S/C17H15NO3S/c1-11-3-8-16-14(9-11)15(17(19)18-16)10-12-4-6-13(7-5-12)22(2,20)21/h3-10H,1-2H3,(H,18,19)/b15-10+
InChIKeyBWDCFCDKRYYZGW-XNTDXEJSSA-N
XLogP2.89
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 52.89
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-methyl-3-[(4-methylsulfonylphenyl)methylidene]-1H-indol-2-one?
The IUPAC name of (3E)-5-methyl-3-[(4-methylsulfonylphenyl)methylidene]-1H-indol-2-one (CID 52945104) is (3E)-5-methyl-3-[(4-methylsulfonylphenyl)methylidene]-1H-indol-2-one.
What is the SMILES notation for (3E)-5-methyl-3-[(4-methylsulfonylphenyl)methylidene]-1H-indol-2-one?
The canonical SMILES for (3E)-5-methyl-3-[(4-methylsulfonylphenyl)methylidene]-1H-indol-2-one is Cc1ccc2c(c1)/C(=C\c1ccc(S(C)(=O)=O)cc1)C(=O)N2.
What is the InChIKey of (3E)-5-methyl-3-[(4-methylsulfonylphenyl)methylidene]-1H-indol-2-one?
The InChIKey is BWDCFCDKRYYZGW-XNTDXEJSSA-N. The full InChI is InChI=1S/C17H15NO3S/c1-11-3-8-16-14(9-11)15(17(19)18-16)10-12-4-6-13(7-5-12)22(2,20)21/h3-10H,1-2H3,(H,18,19)/b15-10+.
What are the key properties of (3E)-5-methyl-3-[(4-methylsulfonylphenyl)methylidene]-1H-indol-2-one?
(3E)-5-methyl-3-[(4-methylsulfonylphenyl)methylidene]-1H-indol-2-one has a molecular weight of 313.38 g/mol, XLogP of 2.89, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-5-methyl-3-[(4-methylsulfonylphenyl)methylidene]-1H-indol-2-one is sourced from PubChem (CID 52945104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).