Basic information
- Standard SMILES
Cc1cccc(Cl)c1S(=O)(=O)NCCc1c(CCN(C)c2ccc(C(=O)O)cc2)c2cc(Cl)ccc2n1C(c1ccccc1)c1ccccc1- InChIKey
VFBNOXFKZQUNPI-UHFFFAOYSA-N- Molecular formula
- C40H37Cl2N3O4S
- Average molar mass
- 726.7 g/mol
- Monoisotopic mass
- 725.1881832
Names & identifiers
- Preferred name
- 4-[{2-[1-benzhydryl-5-chloro-2-(2-{[(2-chloro-6-methylphenyl)sulfonyl]amino}ethyl)-1H-indol-3-yl]ethyl}(methyl)amino]benzoic acid
- IUPAC
- 4-[2-[1-benzhydryl-5-chloro-2-[2-[(2-chloro-6-methylphenyl)sulfonylamino]ethyl]indol-3-yl]ethyl-methylamino]benzoic acid
Names & synonyms
SCHEMBL1500939VFBNOXFKZQUNPI-UHFFFAOYSA-N4-[{2-[1-benzhydryl-5-chloro-2-(2-{[(2-chloro-6-methyl phenyl)sulfonyl]amino}ethyl)-1H-indol-3-yl]ethyl}(methyl)amino]benzoic Acid4-[{2-[1-benzhydryl-5-chloro-2-(2-{[(2-chloro-6-methylphenyl)-sulfonyl]amino}ethyl)-1H-indol-3-yl]ethyl}(methyl)amino]benzoic acid4-[{2-[1-benzhydryl-5-chloro-2-(2-{[(2-chloro-6-methylphenyl)sulfonyl]amino}ethyl)-1H-indol-3-yl]ethyl}(methyl)amino]benzoic acid
Database identifiers
- PubChem CID
- 21962385
Properties
Computed structural properties
- XLogP
- 9.5
- Topological polar surface area
- 100 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 13
- Heavy atoms
- 50
- Formal charge
- 0
- Complexity
- 1,170
Related reactions
3 records
Compound notes
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