Basic information
- CAS
136668-70-7- Standard SMILES
CC(C)(C)CC(=O)c1c(CC(C)(C)C(=O)O)n(Cc2ccccc2)c2ccc(OCc3ccc4ccccc4n3)cc12- InChIKey
APLNXIHARZQHIK-UHFFFAOYSA-N- Molecular formula
- C36H38N2O4
- Average molar mass
- 562.7 g/mol
- Monoisotopic mass
- 562.2831577
Overview
structure given in first source; a radioiodinated inhibitor of leukotriene synthesis
Names & identifiers
- Preferred name
- L 691831
- IUPAC
- 3-[1-benzyl-3-(3,3-dimethylbutanoyl)-5-(quinolin-2-ylmethoxy)indol-2-yl]-2,2-dimethylpropanoic acid
Names & synonyms
136668-70-7L 691831L-691831DTXSID80159883L-691,831RefChem:151693DTXCID90823743-[1-benzyl-3-(3,3-dimethylbutanoyl)-5-(quinolin-2-ylmethoxy)indol-2-yl]-2,2-dimethylpropanoic acidSCHEMBL2106748AKOS0407460183-(1-benzyl-3-(3,3-dimethylbutanoyl)-5-(quinolin-2-ylmethoxy)-1H-indol-2-yl)-2,2-dimethylpropanoic acidCS-0079089
Show more names
1H-Indole-2-propanoic acid, 3-(3,3-dimethyl-1-oxobutyl)-alpha,alpha-dimethyl-1-(phenylmethyl)-5-(2-quinolinylmethoxy)-3-{1-Benzyl-3-(3,3-dimethylbutanoyl)-5-[(quinolin-2-yl)methoxy]-1H-indol-2-yl}-2,2-dimethylpropanoic acid
Database identifiers
- CAS
136668-70-7- PubChem CID
- 131982
- DTXSID
DTXSID80159883
Properties
Computed structural properties
- XLogP
- 7.4
- Topological polar surface area
- 81.4 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 11
- Heavy atoms
- 42
- Formal charge
- 0
- Complexity
- 922
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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