Basic information
- Standard SMILES
CNC(=O)CCC(=O)O[C@@]1(C#Cc2cccc(C)c2)CCC[C@@H]2[C@H]1CCN2C(=O)OC- InChIKey
DIHVTNVOJIHIAB-YOSAUDMPSA-N- Molecular formula
- C24H30N2O5
- Average molar mass
- 426.5 g/mol
Names & identifiers
- Preferred name
- (3aR,4S,7aR)-methyl 4-(4-(methylamino)-4-oxobutanoyloxy)-4-(m-tolylethynyl)octahydro-1H-indole-1-carboxylate
- IUPAC
- methyl (3aR,4S,7aR)-4-[4-(methylamino)-4-oxobutanoyl]oxy-4-[2-(3-methylphenyl)ethynyl]-3,3a,5,6,7,7a-hexahydro-2H-indole-1-carboxylate
Names & synonyms
SCHEMBL15378243DIHVTNVOJIHIAB-YOSAUDMPSA-N(3aR,4S,7aR)-methyl 4-(4-(methylamino)-4-oxobutanoyloxy)-4-(m-tolylethynyl)octahydro-1H-indole-1-carboxylate
Database identifiers
- PubChem CID
- 86702180
Properties
Computed structural properties
- XLogP
- 2.6
- Topological polar surface area
- 84.9 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 8
- Heavy atoms
- 31
- Formal charge
- 0
- Complexity
- 754
Related reactions
1 records
Compound notes
Loading…