Basic information
- Standard SMILES
COc1ccc(C(O)Cn2c3c(c4cc(C)ccc42)CCN(C)CC3)cc1OC- InChIKey
PWOHMZOQOFLYAI-UHFFFAOYSA-N- Molecular formula
- C24H30N2O3
- Average molar mass
- 394.5 g/mol
- Monoisotopic mass
- 394.22564282
Names & identifiers
- Preferred name
- 1-(3,4-dimethoxyphenyl)-2-(3,9-dimethyl-2,3,4,5-tetrahydroazepino[4,5-b]indol-6(1H)-yl)ethanol
- IUPAC
- 1-(3,4-dimethoxyphenyl)-2-(3,9-dimethyl-1,2,4,5-tetrahydroazepino[4,5-b]indol-6-yl)ethanol
Names & synonyms
SCHEMBL3239129PWOHMZOQOFLYAI-UHFFFAOYSA-N1-(3,4-dimethoxyphenyl)-2-(3,9-dimethyl-2,3,4,5-tetrahydroazepino[4,5-b]indol-6(1H)-yl)ethanol
Database identifiers
- PubChem CID
- 59368317
Properties
Computed structural properties
- XLogP
- 3.5
- Topological polar surface area
- 46.9 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 5
- Heavy atoms
- 29
- Formal charge
- 0
- Complexity
- 532
Related reactions
2 records
Compound notes
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