Basic information
- Standard SMILES
CN(CCc1c(CCNS(=O)(=O)Cc2ccccc2)n(C(c2ccccc2)c2ccccc2)c2ccc(Cl)cc12)c1ccc(C(=O)O)cc1- InChIKey
ANFXRSPEUGAOQI-UHFFFAOYSA-N- Molecular formula
- C40H38ClN3O4S
- Average molar mass
- 692.3 g/mol
- Monoisotopic mass
- 691.2271556
Names & identifiers
- Preferred name
- 4-[[2-(1-benzhydryl-2-{2-[(benzylsulfonyl)amino]ethyl}-5-chloro-1H-indol-3-yl)ethyl](methyl)amino]benzoic Acid
- IUPAC
- 4-[2-[1-benzhydryl-2-[2-(benzylsulfonylamino)ethyl]-5-chloroindol-3-yl]ethyl-methylamino]benzoic acid
Names & synonyms
CHEMBL498828SCHEMBL1501181ANFXRSPEUGAOQI-UHFFFAOYSA-N4-[[2-(1-benzhydryl-2-{2-[(benzylsulfonyl)amino]ethyl}-5-chloro-1H-indol-3- yl)ethyl](methyl)amino]benzoic acid4-[[2-(1-benzhydryl-2-{2-[(benzylsulfonyl)amino]ethyl}-5-chloro-1H-indol-3-yl)ethyl](methyl)amino]benzoic Acid
Database identifiers
- PubChem CID
- 21962456
- ChEMBL
CHEMBL498828
Properties
Computed structural properties
- XLogP
- 8.4
- Topological polar surface area
- 100 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 14
- Heavy atoms
- 49
- Formal charge
- 0
- Complexity
- 1,110
Related reactions
4 records
Compound notes
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