4-[1-Benzenesulfonyl-5-(3,4-dimethoxy-phenyl)-1H-pyrrolo[2,3-b]pyridin-3-ylethynyl]-benzoic acid ethyl ester

HCID 57891743
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Basic information

Standard SMILES
CCOC(=O)c1ccc(C#Cc2cn(S(=O)(=O)c3ccccc3)c3ncc(-c4ccc(OC)c(OC)c4)cc23)cc1
InChIKey
ZXEZEERWNGTVSN-UHFFFAOYSA-N
Molecular formula
C32H26N2O6S
Average molar mass
566.6 g/mol

Names & identifiers

Preferred name
4-[1-Benzenesulfonyl-5-(3,4-dimethoxy-phenyl)-1H-pyrrolo[2,3-b]pyridin-3-ylethynyl]-benzoic acid ethyl ester
IUPAC
ethyl 4-[2-[1-(benzenesulfonyl)-5-(3,4-dimethoxyphenyl)pyrrolo[2,3-b]pyridin-3-yl]ethynyl]benzoate

Names & synonyms

SCHEMBL4336419ZXEZEERWNGTVSN-UHFFFAOYSA-N4-[1-Benzenesulfonyl-5-(3,4-dimethoxy-phenyl)-1H-pyrrolo[2,3-b]pyridin-3-ylethynyl]-benzoic acid ethyl ester

Database identifiers

PubChem CID
57891743

Properties

Computed structural properties

XLogP
6.3
Topological polar surface area
105 Ų
Hydrogen bond donors
0
Hydrogen bond acceptors
7
Rotatable bonds
10
Heavy atoms
41

Related reactions

2 records
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Compound notes

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