NP-MRD: Showing NP-Card for 12-epi-fischerindole I nitrile (NP0010718)

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Record Information

Version

2.0

Created at

2021-01-05 20:08:31 UTC

Updated at

2021-07-15 17:06:53 UTC

NP-MRD ID

NP0010718

Secondary Accession Numbers

None

Natural Product Identification

Common Name

12-epi-fischerindole I nitrile

Provided By

NPAtlas

Description

12-epi-fischerindole I nitrile is found in Fischerella sp. 12-epi-fischerindole I nitrile was first documented in 2012 (PMID: 22470225). Based on a literature review very few articles have been published on 12-epi-fischerindole I nitrile.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242107403D          

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     RDKit          3D

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> <DATABASE_ID>
NP0010718

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]C([H])=C([H])[C@]1(C(C#N)=C2C3=C(N([H])C4=C([H])C([H])=C([H])C([H])=C34)C(C([H])([H])[H])(C([H])([H])[H])[C@@]2([H])C([H])([H])[C@@]1([H])Cl)C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C21H21ClN2/c1-5-21(4)14(11-23)18-13(10-16(21)22)20(2,3)19-17(18)12-8-6-7-9-15(12)24-19/h5-9,13,16,24H,1,10H2,2-4H3/t13-,16+,21-/m0/s1

> <INCHI_KEY>
QBZITGWHJDUKFN-QSZISKGPSA-N

> <FORMULA>
C21H21ClN2

> <MOLECULAR_WEIGHT>
336.86

> <EXACT_MASS>
336.1393264

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_POLARIZABILITY>
37.56287527984234

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(6aS,8R,9S)-8-chloro-9-ethenyl-6,6,9-trimethyl-5H,6H,6aH,7H,8H,9H-indeno[2,1-b]indole-10-carbonitrile

> <ALOGPS_LOGP>
5.76

> <JCHEM_LOGP>
4.830461250000001

> <ALOGPS_LOGS>
-4.96

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.54216962271897

> <JCHEM_POLAR_SURFACE_AREA>
39.58

> <JCHEM_REFRACTIVITY>
99.48769999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.72e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(6aS,8R,9S)-8-chloro-9-ethenyl-6,6,9-trimethyl-5H,6aH,7H,8H-indeno[2,1-b]indole-10-carbonitrile

> <JCHEM_VEBER_RULE>
1

$$$$

     RDKit          3D

 45 48  0  0  0  0  0  0  0  0999 V2000
   -4.0345   -2.3304   -0.0467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5559   -1.2029   -0.5485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6443   -0.3277    0.2706 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0397   -0.4103    1.7428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2708   -0.8926    0.1046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0861   -2.2866   -0.1930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9591   -3.4234   -0.4487 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2550   -0.0781    0.2160 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2072   -0.2899    0.1172 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7874    0.8921   -0.3074 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1113    0.7326   -0.4164 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4397   -0.5368   -0.0720 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6553   -1.1518   -0.0250 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6807   -2.4735    0.3780 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5140   -3.1175    0.7123 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2625   -2.4981    0.6680 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2418   -1.1815    0.2649 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7180    1.8962   -0.4705 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3021    2.0082   -1.9087 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1945    3.2252    0.0638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3695    1.3824    0.4518 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6877    1.9876    0.2257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7562    1.0550   -0.2640 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8642    1.0033   -2.0389 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.7898   -2.6577    0.9575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6884   -2.9596   -0.6324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8403   -0.9363   -1.5571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4168   -1.1712    2.2342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9490    0.6006    2.1717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1189   -0.6816    1.7994 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7931    1.4568   -0.7160 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5410   -0.6103   -0.2946 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6519   -2.9501    0.4107 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5561   -4.1610    1.0283 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3798   -3.0525    0.9537 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1045    1.0569   -2.3944 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2119    2.4235   -2.4402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4636    2.7940   -2.0475 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4108    4.0023   -0.0412 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4314    3.0587    1.1493 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1553    3.5341   -0.4344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0066    1.5619    1.4855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7072    2.8822   -0.4447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0744    2.3960    1.2083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7724    1.4317    0.0688 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  3  2  1  6
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  3  0
  5  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 10 18  1  0
 18 19  1  6
 18 20  1  0
 18 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23  3  1  0
 21  8  1  0
 17  9  1  0
 17 12  1  0
  1 25  1  0
  1 26  1  0
  2 27  1  0
  4 28  1  0
  4 29  1  0
  4 30  1  0
 11 31  1  0
 13 32  1  0
 14 33  1  0
 15 34  1  0
 16 35  1  0
 19 36  1  0
 19 37  1  0
 19 38  1  0
 20 39  1  0
 20 40  1  0
 20 41  1  0
 21 42  1  1
 22 43  1  0
 22 44  1  0
 23 45  1  1
M  END

HEADER    PROTEIN                                 24-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-JUN-21         0                                  
HETATM    1  C   UNK     0      -4.035  -2.330  -0.047  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.556  -1.203  -0.549  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.644  -0.328   0.271  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.040  -0.410   1.743  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.271  -0.893   0.105  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.086  -2.287  -0.193  0.00  0.00           C+0
HETATM    7  N   UNK     0      -0.959  -3.423  -0.449  0.00  0.00           N+0
HETATM    8  C   UNK     0      -0.255  -0.078   0.216  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.207  -0.290   0.117  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.787   0.892  -0.307  0.00  0.00           C+0
HETATM   11  N   UNK     0       3.111   0.733  -0.416  0.00  0.00           N+0
HETATM   12  C   UNK     0       3.440  -0.537  -0.072  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.655  -1.152  -0.025  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.681  -2.474   0.378  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.514  -3.118   0.712  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.263  -2.498   0.668  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.242  -1.182   0.265  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.718   1.896  -0.471  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.302   2.008  -1.909  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.194   3.225   0.064  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.370   1.382   0.452  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.688   1.988   0.226  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.756   1.055  -0.264  0.00  0.00           C+0
HETATM   24 Cl   UNK     0      -2.864   1.003  -2.039  0.00  0.00          Cl+0
HETATM   25  H   UNK     0      -3.790  -2.658   0.958  0.00  0.00           H+0
HETATM   26  H   UNK     0      -4.688  -2.960  -0.632  0.00  0.00           H+0
HETATM   27  H   UNK     0      -3.840  -0.936  -1.557  0.00  0.00           H+0
HETATM   28  H   UNK     0      -2.417  -1.171   2.234  0.00  0.00           H+0
HETATM   29  H   UNK     0      -2.949   0.601   2.172  0.00  0.00           H+0
HETATM   30  H   UNK     0      -4.119  -0.682   1.799  0.00  0.00           H+0
HETATM   31  H   UNK     0       3.793   1.457  -0.716  0.00  0.00           H+0
HETATM   32  H   UNK     0       5.541  -0.610  -0.295  0.00  0.00           H+0
HETATM   33  H   UNK     0       5.652  -2.950   0.411  0.00  0.00           H+0
HETATM   34  H   UNK     0       3.556  -4.161   1.028  0.00  0.00           H+0
HETATM   35  H   UNK     0       1.380  -3.053   0.954  0.00  0.00           H+0
HETATM   36  H   UNK     0       0.105   1.057  -2.394  0.00  0.00           H+0
HETATM   37  H   UNK     0       1.212   2.424  -2.440  0.00  0.00           H+0
HETATM   38  H   UNK     0      -0.464   2.794  -2.047  0.00  0.00           H+0
HETATM   39  H   UNK     0       0.411   4.002  -0.041  0.00  0.00           H+0
HETATM   40  H   UNK     0       1.431   3.059   1.149  0.00  0.00           H+0
HETATM   41  H   UNK     0       2.155   3.534  -0.434  0.00  0.00           H+0
HETATM   42  H   UNK     0      -0.007   1.562   1.486  0.00  0.00           H+0
HETATM   43  H   UNK     0      -1.707   2.882  -0.445  0.00  0.00           H+0
HETATM   44  H   UNK     0      -2.074   2.396   1.208  0.00  0.00           H+0
HETATM   45  H   UNK     0      -3.772   1.432   0.069  0.00  0.00           H+0
CONECT    1    2   25   26                                                  
CONECT    2    1    3   27                                                  
CONECT    3    2    4    5   23                                             
CONECT    4    3   28   29   30                                             
CONECT    5    3    6    8                                                  
CONECT    6    5    7                                                       
CONECT    7    6                                                            
CONECT    8    5    9   21                                                  
CONECT    9    8   10   17                                                  
CONECT   10    9   11   18                                                  
CONECT   11   10   12   31                                                  
CONECT   12   11   13   17                                                  
CONECT   13   12   14   32                                                  
CONECT   14   13   15   33                                                  
CONECT   15   14   16   34                                                  
CONECT   16   15   17   35                                                  
CONECT   17   16    9   12                                                  
CONECT   18   10   19   20   21                                             
CONECT   19   18   36   37   38                                             
CONECT   20   18   39   40   41                                             
CONECT   21   18   22    8   42                                             
CONECT   22   21   23   43   44                                             
CONECT   23   22   24    3   45                                             
CONECT   24   23                                                            
CONECT   25    1                                                            
CONECT   26    1                                                            
CONECT   27    2                                                            
CONECT   28    4                                                            
CONECT   29    4                                                            
CONECT   30    4                                                            
CONECT   31   11                                                            
CONECT   32   13                                                            
CONECT   33   14                                                            
CONECT   34   15                                                            
CONECT   35   16                                                            
CONECT   36   19                                                            
CONECT   37   19                                                            
CONECT   38   19                                                            
CONECT   39   20                                                            
CONECT   40   20                                                            
CONECT   41   20                                                            
CONECT   42   21                                                            
CONECT   43   22                                                            
CONECT   44   22                                                            
CONECT   45   23                                                            
MASTER        0    0    0    0    0    0    0    0   45    0   96    0
END

RDKit          3D

45 48  0  0  0  0  0  0  0  0999 V2000
   -4.0345   -2.3304   -0.0467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5559   -1.2029   -0.5485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6443   -0.3277    0.2706 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0397   -0.4103    1.7428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2708   -0.8926    0.1046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0861   -2.2866   -0.1930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9591   -3.4234   -0.4487 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2550   -0.0781    0.2160 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2072   -0.2899    0.1172 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7874    0.8921   -0.3074 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1113    0.7326   -0.4164 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4397   -0.5368   -0.0720 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6553   -1.1518   -0.0250 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6807   -2.4735    0.3780 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5140   -3.1175    0.7123 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2625   -2.4981    0.6680 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2418   -1.1815    0.2649 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7180    1.8962   -0.4705 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3021    2.0082   -1.9087 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1945    3.2252    0.0638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3695    1.3824    0.4518 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6877    1.9876    0.2257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7562    1.0550   -0.2640 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8642    1.0033   -2.0389 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.7898   -2.6577    0.9575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6884   -2.9596   -0.6324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8403   -0.9363   -1.5571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4168   -1.1712    2.2342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9490    0.6006    2.1717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1189   -0.6816    1.7994 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7931    1.4568   -0.7160 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5410   -0.6103   -0.2946 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6519   -2.9501    0.4107 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5561   -4.1610    1.0283 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3798   -3.0525    0.9537 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1045    1.0569   -2.3944 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2119    2.4235   -2.4402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4636    2.7940   -2.0475 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4108    4.0023   -0.0412 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4314    3.0587    1.1493 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1553    3.5341   -0.4344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0066    1.5619    1.4855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7072    2.8822   -0.4447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0744    2.3960    1.2083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7724    1.4317    0.0688 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  3  2  1  6
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  3  0
  5  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 10 18  1  0
 18 19  1  6
 18 20  1  0
 18 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23  3  1  0
 21  8  1  0
 17  9  1  0
 17 12  1  0
  1 25  1  0
  1 26  1  0
  2 27  1  0
  4 28  1  0
  4 29  1  0
  4 30  1  0
 11 31  1  0
 13 32  1  0
 14 33  1  0
 15 34  1  0
 16 35  1  0
 19 36  1  0
 19 37  1  0
 19 38  1  0
 20 39  1  0
 20 40  1  0
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M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₂₁H₂₁ClN₂

Average Mass

336.8600 Da

Monoisotopic Mass

336.13933 Da

IUPAC Name

(6aS,8R,9S)-8-chloro-9-ethenyl-6,6,9-trimethyl-5H,6H,6aH,7H,8H,9H-indeno[2,1-b]indole-10-carbonitrile

Traditional Name

(6aS,8R,9S)-8-chloro-9-ethenyl-6,6,9-trimethyl-5H,6aH,7H,8H-indeno[2,1-b]indole-10-carbonitrile

CAS Registry Number

Not Available

SMILES

CC1(C)[C@H]2C[C@@H](Cl)[C@@](C)(C=C)C(C#N)=C2C2=C1NC1=CC=CC=C21

InChI Identifier

InChI=1S/C21H21ClN2/c1-5-21(4)14(11-23)18-13(10-16(21)22)20(2,3)19-17(18)12-8-6-7-9-15(12)24-19/h5-9,13,16,24H,1,10H2,2-4H3/t13-,16+,21-/m0/s1

InChI Key

QBZITGWHJDUKFN-QSZISKGPSA-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, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, 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
Fischerella sp.	NPAtlas	22470225

Chemical Taxonomy

Classification

Not classified

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	5.76	ALOGPS
logP	4.83	ChemAxon
logS	-5	ALOGPS
pKa (Strongest Acidic)	15.54	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	39.58 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	99.49 m³·mol⁻¹	ChemAxon
Polarizability	37.56 Å³	ChemAxon
Number of Rings	4	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

NPAtlas ID

NPA014127

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

28289716

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

57407824

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Kim H, Krunic A, Lantvit D, Shen Q, Kroll DJ, Swanson SM, Orjala J: Nitrile-Containing Fischerindoles from the Cultured Cyanobacterium Fischerella sp. Tetrahedron. 2012 Apr 15;68(15):3205-3209. doi: 10.1016/j.tet.2012.02.048. [PubMed:22470225 ]

Showing NP-Card for 12-epi-fischerindole I nitrile (NP0010718)

MOL for NP0010718 (12-epi-fischerindole I nitrile)

3D MOL for NP0010718 (12-epi-fischerindole I nitrile)

3D SDF for NP0010718 (12-epi-fischerindole I nitrile)

3D-SDF for NP0010718 (12-epi-fischerindole I nitrile)

PDB for NP0010718 (12-epi-fischerindole I nitrile)

3D PDB for NP0010718 (12-epi-fischerindole I nitrile)

SMILES for NP0010718 (12-epi-fischerindole I nitrile)

INCHI for NP0010718 (12-epi-fischerindole I nitrile)

Structure for NP0010718 (12-epi-fischerindole I nitrile)

3D Structure for NP0010718 (12-epi-fischerindole I nitrile)