Basic information
- CAS
68861-49-4- Standard SMILES
COc1ccc(CN2CCc3c([nH]c4ccccc34)C2)cc1OC- InChIKey
MVAKJPBBDFAECM-UHFFFAOYSA-N- Molecular formula
- C20H22N2O2
- Average molar mass
- 322.4 g/mol
- Monoisotopic mass
- 322.16812795
Names & identifiers
- Preferred name
- 1H-Pyrido(3,4-b)indole, 2,3,4,9-tetrahydro-1-((3,4-dimethoxyphenyl)methyl)-
- IUPAC
- 2-[(3,4-dimethoxyphenyl)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole
Names & synonyms
2,3,4,9-Tetrahydro-1-((3,4-dimethoxyphenyl)methyl)-1H-pyrido(3,4-b)indole68861-49-41H-Pyrido(3,4-b)indole, 2,3,4,9-tetrahydro-1-((3,4-dimethoxyphenyl)methyl)-RefChem:2401852-[(3,4-dimethoxyphenyl)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole2-(3,4-dimethoxybenzyl)-2,3,4,9-tetrahydro-1H-beta-carbolineOprea1_066042CHEMBL96076DTXSID10988567AB00079190-01AG-690/115495362-[(3,4-Dimethoxyphenyl)methyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
Database identifiers
- CAS
68861-49-4- PubChem CID
- 791998
- DTXSID
DTXSID10988567- ChEMBL
CHEMBL96076- Nikkaji
- J761.620A
Properties
Computed structural properties
- XLogP
- 3.4
- Topological polar surface area
- 37.5 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 4
- Heavy atoms
- 24
- Formal charge
- 0
- Complexity
- 418
Experimental & physicochemical properties
LogP3.1
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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