tert-Butyl 9,10-dichloro-6-[2-(4-fluorophenoxy)ethyl]-1,4,5,6-tetrahydroazepino[4,5-b]indole-3(2H)-carboxylate
Basic information
- Standard SMILES
CC(C)(C)OC(=O)N1CCc2c(n(CCOc3ccc(F)cc3)c3ccc(Cl)c(Cl)c23)CC1- InChIKey
IJQASKCJWLHSPA-UHFFFAOYSA-N- Molecular formula
- C25H27Cl2FN2O3
- Average molar mass
- 493.4 g/mol
- Monoisotopic mass
- 492.1382763
Names & identifiers
- Preferred name
- tert-Butyl 9,10-dichloro-6-[2-(4-fluorophenoxy)ethyl]-1,4,5,6-tetrahydroazepino[4,5-b]indole-3(2H)-carboxylate
- IUPAC
- tert-butyl 9,10-dichloro-6-[2-(4-fluorophenoxy)ethyl]-1,2,4,5-tetrahydroazepino[4,5-b]indole-3-carboxylate
Names & synonyms
SCHEMBL6480877IJQASKCJWLHSPA-UHFFFAOYSA-Ntert-Butyl 9,10-dichloro-6-[2-(4-fluorophenoxy)ethyl]-1,4,5,6-tetrahydroazepino[4,5-b]indole-3(2H)-carboxylate
Database identifiers
- PubChem CID
- 22396705
Properties
Computed structural properties
- XLogP
- 6.2
- Topological polar surface area
- 43.7 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 6
- Heavy atoms
- 33
- Formal charge
- 0
- Complexity
- 671
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Related reactions
9 records
Compound notes
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