Methyl 4-[(1E)-3-[1-(3,4-difluorophenyl)-1,3,4,9-tetrahydro-2H-pyrido[3,4-b]indol-2-yl]-3-oxo-1-propen-1-yl]benzoate
Basic information
- CAS
199678-33-6- Standard SMILES
COC(=O)c1ccc(/C=C/C(=O)N2CCc3c([nH]c4ccccc34)C2c2ccc(F)c(F)c2)cc1- InChIKey
IWHLQKITFRKJLO-MDWZMJQESA-N- Molecular formula
- C28H22F2N2O3
- Average molar mass
- 472.5 g/mol
- Monoisotopic mass
- 472.15984889
Names & identifiers
- Preferred name
- Methyl 4-[(1E)-3-[1-(3,4-difluorophenyl)-1,3,4,9-tetrahydro-2H-pyrido[3,4-b]indol-2-yl]-3-oxo-1-propen-1-yl]benzoate
- IUPAC
- methyl 4-[(E)-3-[1-(3,4-difluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-oxoprop-1-enyl]benzoate
Names & synonyms
DTXSID301106246199678-33-6Methyl 4-[(1E)-3-[1-(3,4-difluorophenyl)-1,3,4,9-tetrahydro-2H-pyrido[3,4-b]indol-2-yl]-3-oxo-1-propen-1-yl]benzoate
Database identifiers
- CAS
199678-33-6- PubChem CID
- 165367189
- DTXSID
DTXSID301106246
Properties
Computed structural properties
- XLogP
- 5.2
- Topological polar surface area
- 62.4 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 5
- Heavy atoms
- 35
- Formal charge
- 0
- Complexity
- 799
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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