NP-MRD: Showing NP-Card for 3a-(3,4-dimethoxyphenyl)-1-methyl-hexahydroindol-6-one (NP0267535)

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Record Information

Version

2.0

Created at

2022-09-08 12:20:42 UTC

Updated at

2022-09-08 12:20:43 UTC

NP-MRD ID

NP0267535

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3a-(3,4-dimethoxyphenyl)-1-methyl-hexahydroindol-6-one

Description

3A-(3,4-dimethoxyphenyl)-1-methyl-octahydro-1H-indol-6-one belongs to the class of organic compounds known as phenylpyrrolidines. These are polycyclic aromatic compounds containing a benzene ring linked to a pyrrolidine ring through a CC or CN bond. Pyrrolidine is a five-membered saturated aliphatic heterocycle with one nitrogen atom and four carbon atoms. 3a-(3,4-dimethoxyphenyl)-1-methyl-hexahydroindol-6-one is found in Mesembryanthemum ladismithiense and Mesembryanthemum tortuosum. 3A-(3,4-dimethoxyphenyl)-1-methyl-octahydro-1H-indol-6-one is a very strong basic compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 44 46  0  0  0  0  0  0  0  0999 V2000
   -5.3475    1.9270   -0.2792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6605    0.7201    0.0230 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2670    0.6381   -0.0274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5225    1.7470   -0.3781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1502    1.6134   -0.4122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5018    0.4203   -0.1105 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9742    0.4060   -0.1836 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3994    0.2048   -1.6056 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5580   -1.2283   -2.0127 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3836   -1.9282   -1.0117 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3190   -2.5990   -1.3661 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0528   -1.7967    0.4071 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6798   -0.4172    0.8136 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8658    0.2685    1.2508 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0872   -0.1089    0.6266 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6723    1.6764    1.0049 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.8247    0.2031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2998   -0.6292    0.2263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6856   -0.5703    0.2819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4384   -1.6911    0.6362 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8821   -2.9269    0.9529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0220    2.2294   -1.3049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0135    2.6688    0.4681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4267    1.7041   -0.2133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9808    2.7007   -0.6232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5881    2.5096   -0.6948 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5758    0.6298   -2.2529 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3023    0.7938   -1.8669 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1201   -1.2174   -2.9781 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5768   -1.7183   -2.1820 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8943   -2.1186    1.0931 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2798   -2.5809    0.6269 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0082   -0.5064    1.7197 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0450   -0.1079   -0.4863 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5819   -1.0088    0.9857 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8216    0.7247    0.8574 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5047    2.1204    0.3797 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6860    2.2909    1.9329 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4906    2.4882   -0.6625 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6613    2.2862    0.8930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8558   -1.5595    0.4647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3539   -3.3185    0.0502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2259   -2.9228    1.8467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7474   -3.6383    1.0945 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
  7  6  1  6
  7 17  1  0
 17 16  1  0
 16 14  1  0
 14 15  1  0
 14 13  1  0
 13 12  1  0
 12 10  1  0
 10 11  2  0
 10  9  1  0
  9  8  1  0
 19  3  1  0
 13  7  1  0
  8  7  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  4 25  1  0
  5 26  1  0
 18 41  1  0
 21 42  1  0
 21 43  1  0
 21 44  1  0
 17 39  1  0
 17 40  1  0
 16 37  1  0
 16 38  1  0
 15 34  1  0
 15 35  1  0
 15 36  1  0
 13 33  1  1
 12 31  1  0
 12 32  1  0
  9 29  1  0
  9 30  1  0
  8 27  1  0
  8 28  1  0
M  END


  Mrv1533004161518572D          

 21 23  0  0  0  0            999 V2000
    0.9636   -4.8773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2962   -4.3924    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3824   -3.5719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2850   -3.0870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1988   -2.2665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5549   -1.9309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2223   -2.4158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1361   -3.2363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8035   -3.7212    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7173   -4.5417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -0.0305    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984    0.7541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    0.1271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  6 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 11 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 11 21  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0267535

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC=C(C=C1OC)C12CCN(C)C1CC(=O)CC2

> <INCHI_IDENTIFIER>
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

> <INCHI_KEY>
DAHIQPJTGIHDGO-UHFFFAOYSA-N

> <FORMULA>
C17H23NO3

> <MOLECULAR_WEIGHT>
289.375

> <EXACT_MASS>
289.167793605

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_POLARIZABILITY>
31.946073205597294

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3a-(3,4-dimethoxyphenyl)-1-methyl-octahydro-1H-indol-6-one

> <ALOGPS_LOGP>
1.79

> <JCHEM_LOGP>
2.0540319666666673

> <ALOGPS_LOGS>
-2.69

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.841992051916176

> <JCHEM_PKA_STRONGEST_BASIC>
8.209453972204983

> <JCHEM_POLAR_SURFACE_AREA>
38.77

> <JCHEM_REFRACTIVITY>
81.6492

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.86e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3a-(3,4-dimethoxyphenyl)-1-methyl-hexahydroindol-6-one

> <JCHEM_VEBER_RULE>
1

$$$$

HEADER    PROTEIN                                 16-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-APR-15         0                                  
HETATM    1  C   UNK     0       1.799  -9.104   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       0.553  -8.199   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       0.714  -6.668   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.532  -5.762   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.371  -4.231   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.036  -3.604   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.282  -4.510   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.121  -6.041   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       3.367  -6.946   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       3.206  -8.478   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.197  -2.073   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.268  -2.549   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.173  -1.303   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0      -0.268  -0.057   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0      -0.744   1.408   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.197  -0.533   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.530   0.237   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.864  -0.533   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       5.198   0.237   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       3.864  -2.073   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.530  -2.843   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    8                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   11                                                  
CONECT    7    6    8                                                       
CONECT    8    7    3    9                                                  
CONECT    9    8   10                                                       
CONECT   10    9                                                            
CONECT   11    6   12   16   21                                             
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   11   17                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   11                                                       
MASTER        0    0    0    0    0    0    0    0   21    0   46    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₇H₂₃NO₃

Average Mass

289.3750 Da

Monoisotopic Mass

289.16779 Da

IUPAC Name

3a-(3,4-dimethoxyphenyl)-1-methyl-octahydro-1H-indol-6-one

Traditional Name

3a-(3,4-dimethoxyphenyl)-1-methyl-hexahydroindol-6-one

CAS Registry Number

Not Available

SMILES

COC1=CC=C(C=C1OC)C12CCN(C)C1CC(=O)CC2

InChI Identifier

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

InChI Key

DAHIQPJTGIHDGO-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Mesembryanthemum ladismithiense	LOTUS Database	35616633
Mesembryanthemum tortuosum	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenylpyrrolidines. These are polycyclic aromatic compounds containing a benzene ring linked to a pyrrolidine ring through a CC or CN bond. Pyrrolidine is a five-membered saturated aliphatic heterocycle with one nitrogen atom and four carbon atoms.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Pyrrolidines

Sub Class

Phenylpyrrolidines

Direct Parent

Phenylpyrrolidines

Alternative Parents

Substituents

3-phenylpyrrolidine
Dimethoxybenzene
O-dimethoxybenzene
Indole or derivatives
Anisole
Phenol ether
Phenoxy compound
Methoxybenzene
Aralkylamine
Alkyl aryl ether
Monocyclic benzene moiety
Benzenoid
N-alkylpyrrolidine
Pyrrole
Cyclic ketone
Tertiary aliphatic amine
Tertiary amine
Ketone
Azacycle
Ether
Organic oxide
Organonitrogen compound
Organooxygen compound
Organic nitrogen compound
Amine
Carbonyl group
Organic oxygen compound
Organopnictogen compound
Hydrocarbon derivative
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	1.79	ALOGPS
logP	2.05	ChemAxon
logS	-2.7	ALOGPS
pKa (Strongest Acidic)	17.84	ChemAxon
pKa (Strongest Basic)	8.21	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	38.77 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	81.65 m³·mol⁻¹	ChemAxon
Polarizability	31.95 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

499683

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 3a-(3,4-dimethoxyphenyl)-1-methyl-hexahydroindol-6-one (NP0267535)

MOL for NP0267535 (3a-(3,4-dimethoxyphenyl)-1-methyl-hexahydroindol-6-one)

3D MOL for NP0267535 (3a-(3,4-dimethoxyphenyl)-1-methyl-hexahydroindol-6-one)

3D SDF for NP0267535 (3a-(3,4-dimethoxyphenyl)-1-methyl-hexahydroindol-6-one)

3D-SDF for NP0267535 (3a-(3,4-dimethoxyphenyl)-1-methyl-hexahydroindol-6-one)

PDB for NP0267535 (3a-(3,4-dimethoxyphenyl)-1-methyl-hexahydroindol-6-one)

3D PDB for NP0267535 (3a-(3,4-dimethoxyphenyl)-1-methyl-hexahydroindol-6-one)

SMILES for NP0267535 (3a-(3,4-dimethoxyphenyl)-1-methyl-hexahydroindol-6-one)

INCHI for NP0267535 (3a-(3,4-dimethoxyphenyl)-1-methyl-hexahydroindol-6-one)

Structure for NP0267535 (3a-(3,4-dimethoxyphenyl)-1-methyl-hexahydroindol-6-one)

3D Structure for NP0267535 (3a-(3,4-dimethoxyphenyl)-1-methyl-hexahydroindol-6-one)