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3a-(3,4-Dimethoxyphenyl)-1-methyl-2,3,4,5,7,7a-hexahydroindol-6-one

PubChem CID: 499683

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Compound Synonyms Mesembrine, 3a-(3,4-dimethoxyphenyl)-1-methyl-2,3,4,5,7,7a-hexahydroindol-6-one, 6H-Indol-6-one, 3a-(3,4-dimethoxyphenyl)octahydro-1-methyl-,(3aR-cis)-, NSC697397, SCHEMBL5445734, DAHIQPJTGIHDGO-UHFFFAOYSA-N, 3a-(3,4-Dimethoxyphenyl)-1-methyloctahydro-6H-indol-6-one #, 3a-(3,4-Dimethoxyphenyl)-1-methyloctahydro-6H-indol-6-one hydrochloride, 3a-(3,4-dimethoxyphenyl)-1-methyl-2,3,4,5,7,7a-hexahydro-1H-indol-6-one
Topological Polar Surface Area 38.8
Hydrogen Bond Donor Count 0.0
Heavy Atom Count 21.0
Isotope Atom Count 0.0
Molecular Complexity 399.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 0.0
Iupac Name 3a-(3,4-dimethoxyphenyl)-1-methyl-2,3,4,5,7,7a-hexahydroindol-6-one
Prediction Hob 1.0
Xlogp 2.0
Molecular Formula C17H23NO3
Prediction Swissadme 1.0
Inchi Key DAHIQPJTGIHDGO-UHFFFAOYSA-N
Fcsp3 0.5882352941176471
Logs -1.816
Rotatable Bond Count 3.0
Logd 0.781
Compound Name 3a-(3,4-Dimethoxyphenyl)-1-methyl-2,3,4,5,7,7a-hexahydroindol-6-one
Prediction Hob Swissadme 1.0
Exact Mass 289.168
Formal Charge 0.0
Monoisotopic Mass 289.168
Hydrogen Bond Acceptor Count 4.0
Molecular Weight 289.4
Covalent Unit Count 1.0
Total Atom Stereocenter Count 2.0
Total Bond Stereocenter Count 0.0
Esol -2.8886535714285717
Inchi InChI=1S/C17H23NO3/c1-18-9-8-17(7-6-13(19)11-16(17)18)12-4-5-14(20-2)15(10-12)21-3/h4-5,10,16H,6-9,11H2,1-3H3
Smiles CN1CCC2(C1CC(=O)CC2)C3=CC(=C(C=C3)OC)OC
Nring 3.0
Defined Bond Stereocenter Count 0.0

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