Basic information
- CAS
136057-11-9- Standard SMILES
COC(=O)[C@@H]1C[C@@H]2c3ccccc3N(S(=O)(=O)c3ccccc3)[C@@H]2N1C(=O)OC- InChIKey
AKYNJSOECBBYGA-NJAFHUGGSA-N- Molecular formula
- C20H20N2O6S
- Average molar mass
- 416.4 g/mol
- Monoisotopic mass
- 416.10420754
Names & identifiers
- Preferred name
- dimethyl (2S,3aS,8bR)-4-(benzenesulfonyl)-1,2,3a,8b-tetrahydropyrrolo[2,3-b]indole-2,3-dicarboxylate
- IUPAC
- dimethyl (2S,3aS,8bR)-4-(benzenesulfonyl)-1,2,3a,8b-tetrahydropyrrolo[2,3-b]indole-2,3-dicarboxylate
Names & synonyms
136057-11-9NSC676577dimethyl (2S,3aS,8bR)-4-(benzenesulfonyl)-1,2,3a,8b-tetrahydropyrrolo[2,3-b]indole-2,3-dicarboxylateMethyltryptophan PrecursorCHEMBL1979215DTXSID50327673STL525987AKOS030490425NSC-676577NCI60_027117(2S,3aR,8aS)-dimethyl 8-(phenylsulfonyl)-3,3a,8,8a-tetrahydropyrrolo[2,3-b]indole-1,2(2H)-dicarboxylateDimethyl (2S,3aR,8aS)-8-(benzenesulfonyl)-3,3a,8,8a-tetrahydropyrrolo[2,3-b]indole-1,2(2H)-dicarboxylate
Show more names
dimethyl (2S,3aR,8aS)-8-(phenylsulfonyl)-3,3a,8,8a-tetrahydropyrrolo[2,3-b]indole-1,2(2H)-dicarboxylate
Database identifiers
- CAS
136057-11-9- PubChem CID
- 385402
- DTXSID
DTXSID50327673- ChEMBL
CHEMBL1979215- Nikkaji
- J510.814D
Properties
Computed structural properties
- XLogP
- 2.6
- Topological polar surface area
- 102 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 5
- Heavy atoms
- 29
- Formal charge
- 0
- Complexity
- 745
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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