cis-1-Benzyl-3a-phenylhexahydro-1H-indol-6(2H)-one
Basic information
- CAS
24876-57-1- Standard SMILES
O=C1CC[C@]2(c3ccccc3)CCN(Cc3ccccc3)[C@@H]2C1- InChIKey
AUDMAWIPRVMITA-NHCUHLMSSA-N- Molecular formula
- C21H23NO
- Average molar mass
- 305.4 g/mol
Names & identifiers
- Preferred name
- cis-1-Benzyl-3a-phenylhexahydro-1H-indol-6(2H)-one
- IUPAC
- (3aR,7aR)-1-benzyl-3a-phenyl-2,3,4,5,7,7a-hexahydroindol-6-one
- English name
- Cis-1-Benzyl-3A-Phenylhexahydro-1H-Indol-6(2H)-One
- Molecular formula
- C21H23NO
- Molecular weight
- 305.41
Names & synonyms
24876-57-1cis-1-Benzyl-3a-phenylhexahydro-1H-indol-6(2H)-one(3aR,7aR)-1-benzyl-3a-phenyl-2,3,4,5,7,7a-hexahydroindol-6-oneRacemic-(3ar,7ar)-1-benzyl-3a-phenylhexahydro-1h-indol-6(2h)-one(3aR,7aR)-1-benzyl-3a-phenyl-octahydro-1H-indol-6-oneMFCD32206311AKOS027430182AS-68522(3aR,7aR)-1-benzyl-3a-phenylhexahydro-1H-indol-6(2H)-oneCis-1-Benzyl-3A-Phenylhexahydro-1H-Indol-6(2H)-One(WX116013)6H-Indol-6-one, octahydro-3a-phenyl-1-(phenylmethyl)-, (3aR,7aR)-rel-
Database identifiers
- CAS
24876-57-1
Properties
Computed structural properties
- XLogP
- 3.5
- Topological polar surface area
- 20.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 3
- Heavy atoms
- 23
- Formal charge
- 0
- Complexity
- 422
Physicochemical properties
- Boiling point
- 450.2 · 450.2±45.0 °C(Predicted)
- Density
- 1.15 · 1.150±0.06 g/cm3(Predicted)
- pka
- 7.95 · 7.95±0.40(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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