Basic information
- CAS
88461-84-1- Standard SMILES
CCOC(=O)c1c(C[NH+]2CCN(C)CC2)n(-c2ccccc2)c2ccc(OS(=O)(=O)c3ccc(C)cc3)cc12.[Cl-]- InChIKey
ANPOJYICGPJFKJ-UHFFFAOYSA-N- Molecular formula
- C30H34ClN3O5S
- Average molar mass
- 584.1 g/mol
- Monoisotopic mass
- 583.1907701
Names & identifiers
- Preferred name
- Indole-3-carboxylic acid, 5-hydroxy-2-((4-methyl-1-piperazinyl)methyl)-1-phenyl-, ethyl ester, p-toluenesulfonate (ester), hydrochloride
- IUPAC
- ethyl 5-(4-methylphenyl)sulfonyloxy-2-[(4-methylpiperazin-1-ium-1-yl)methyl]-1-phenylindole-3-carboxylate chloride
Names & synonyms
88461-84-1Indole-3-carboxylic acid, 5-hydroxy-2-((4-methyl-1-piperazinyl)methyl)-1-phenyl-, ethyl ester, p-toluenesulfonate (ester), hydrochlorideRefChem:349318
Database identifiers
- CAS
88461-84-1- PubChem CID
- 55820
Properties
Computed structural properties
- Topological polar surface area
- 90.7 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 9
- Heavy atoms
- 40
- Formal charge
- 0
- Complexity
- 904
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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