N-{2-[7-(5-{3-chloro-4-[(1-methylethyl)oxy]phenyl}-1,2,4-oxadiazol-3-yl)-1-methyl-1H-indol-3-yl]ethyl}-beta-alanine

HCID 44548892

Notes Reactions

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Basic information

Standard SMILES: CC(C)Oc1ccc(-c2nc(-c3cccc4c(CCNCCC(=O)O)cn(C)c34)no2)cc1Cl
InChIKey: UPLDOUOXOVTJMK-UHFFFAOYSA-N
Molecular formula: C25H27ClN4O4
Average molar mass: 483 g/mol

Names & identifiers

Preferred name: N-{2-[7-(5-{3-chloro-4-[(1-methylethyl)oxy]phenyl}-1,2,4-oxadiazol-3-yl)-1-methyl-1H-indol-3-yl]ethyl}-beta-alanine
IUPAC: 3-[2-[7-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1-methylindol-3-yl]ethylamino]propanoic acid

Names & synonyms

SCHEMBL1609192UPLDOUOXOVTJMK-UHFFFAOYSA-NN-{2-[7-(5-{3-chloro-4-[(1-methylethyl)oxy]phenyl}-1,2,4-oxadiazol-3-yl)-1-methyl-1H-indol-3-yl]ethyl}-beta-alanine

Database identifiers

PubChem CID: 44548892

Properties

Computed structural properties

XLogP: 2
Topological polar surface area: 102 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 7
Rotatable bonds: 10
Heavy atoms: 34
Formal charge: 0
Complexity: 671

Related reactions

2 records

New reaction record

HRID 1512923As productuspto-grants-2012_07

HRID 2157641As productTraining data from https://doi.org/10.1039/C8SC04228D (4/10)

Compound notes

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