Basic information
- Standard SMILES
CCOC(=O)C1CNCC(C)(C)c2c1[nH]c1ccccc21- InChIKey
JJAGSLPYCZARQK-UHFFFAOYSA-N- Molecular formula
- C17H22N2O2
- Average molar mass
- 286.37 g/mol
- Monoisotopic mass
- 286.16812795
Names & identifiers
- Preferred name
- Ethyl 1,1-dimethyl-1,2,3,4,5,6-hexahydroazepino[4,5-b]indole-5-carboxylate
- IUPAC
- ethyl 1,1-dimethyl-3,4,5,6-tetrahydro-2H-azepino[4,5-b]indole-5-carboxylate
Names & synonyms
SCHEMBL273868JJAGSLPYCZARQK-UHFFFAOYSA-Nethyl 1,1-dimethyl-1,2,3,4,5,6-hexahydroazepino[4,5-b]indole-5-carboxylate
Database identifiers
- PubChem CID
- 66640319
Properties
Computed structural properties
- XLogP
- 2.8
- Topological polar surface area
- 54.1 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 3
- Heavy atoms
- 21
- Formal charge
- 0
- Complexity
- 396
Related reactions
3 records
Compound notes
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