NP-MRD: Showing NP-Card for 3-[4-(1h-indol-3-yl)-5-{[3-(1h-indol-3-yl)-5-(3h-indol-3-yl)-1h-pyrrol-2-yl]methylidene}pyrrol-2-yl]-3h-indol-5-ol (NP0308741)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-11 02:44:58 UTC

Updated at

2022-09-11 02:44:58 UTC

NP-MRD ID

NP0308741

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3-[4-(1h-indol-3-yl)-5-{[3-(1h-indol-3-yl)-5-(3h-indol-3-yl)-1h-pyrrol-2-yl]methylidene}pyrrol-2-yl]-3h-indol-5-ol

Description

3-[4-(1h-indol-3-yl)-5-{[3-(1h-indol-3-yl)-5-(3h-indol-3-yl)-1h-pyrrol-2-yl]methylidene}pyrrol-2-yl]-3h-indol-5-ol is found in Chromobacterium violaceum.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309112204452D          

 48 57  0  0  0  0            999 V2000
    4.0668   -4.1119    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -4.5244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -5.3494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -5.7619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -5.3494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -4.5244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -4.1119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -4.2695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838   -3.4849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0992   -3.2299    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0992   -2.4049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5683   -1.9200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4820   -1.0995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2324   -0.6870    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0609    0.1199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6129    0.7330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4334    0.6468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7690    1.4005    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1559    1.9525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1559    2.7775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4414    3.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2731    2.7775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2731    1.9525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4414    1.5400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7596    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0951   -0.5475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9021   -0.7190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2377   -1.4727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0581   -1.3865    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2297   -0.5795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9441   -0.1670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9441    0.6580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2297    1.0705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5152    0.6580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5152   -0.1670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838   -2.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -0.0305    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3687   -2.8174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538   -4.9369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -5.6044    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  4  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 19 24  1  0  0  0  0
 16 24  1  0  0  0  0
 15 25  2  0  0  0  0
 25 26  1  0  0  0  0
 13 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 27 35  1  0  0  0  0
 30 35  1  0  0  0  0
 11 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 37 45  1  0  0  0  0
 40 45  1  0  0  0  0
 36 46  2  0  0  0  0
  9 46  1  0  0  0  0
  8 47  1  0  0  0  0
 47 48  2  0  0  0  0
  5 48  1  0  0  0  0
M  END

     RDKit          3D

 76 85  0  0  0  0  0  0  0  0999 V2000
   -5.6221   -5.6317    1.1468 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8243   -4.2743    1.4874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4313   -3.9309    2.6744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6250   -2.6117    3.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1932   -1.6360    2.1030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5818   -1.9477    0.9044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4071   -3.2942    0.6167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2739   -0.6904    0.2314 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8277   -0.5546   -0.0979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8637   -1.3438    0.1126 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6024   -0.7647   -0.3995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4797   -1.3913   -0.3001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8771   -1.1251   -0.6670 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5249   -1.7475   -1.7056 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7662   -1.3025   -1.8042 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8112   -1.6868   -2.7961 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7888   -0.6895   -3.8848 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8967   -0.0691   -3.9720 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8063   -0.5603   -2.9625 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1037   -0.2208   -2.6493 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8273   -0.8003   -1.6438 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1936   -1.7941   -0.9033 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8819   -2.1442   -1.2140 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1708   -1.5468   -2.2315 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9666   -0.3644   -0.8177 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7805   -0.2422   -0.0899 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5703    0.6391    1.0402 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1354    1.9333    1.0657 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1131    2.3944    2.3406 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5281    1.4189    3.1526 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6754    1.3881    4.5380 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1139    0.2614    5.1784 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4040   -0.8399    4.3985 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2618   -0.8161    3.0316 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8198    0.3154    2.3762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9761    0.5028   -0.9551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1709    1.5784   -1.5677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0235    1.5112   -2.3050 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4317    2.7582   -2.6093 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3954    3.6689   -2.0846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3824    5.0536   -2.0819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3790    5.7359   -1.4196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3768    5.0901   -0.7662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3641    3.6821   -0.7863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4064    2.9498   -1.4264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3120    0.6190   -0.7700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7616    0.3444    1.1600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2665   -0.2196    2.1866 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2979   -6.1739    0.6371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7620   -4.7027    3.3682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1062   -2.3354    3.9429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9234   -3.5094   -0.3301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8326   -0.5509   -0.7215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5681   -2.4052    0.1989 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1096   -2.4675   -2.3345 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6256   -2.7102   -3.1928 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9607   -0.4630   -4.5703 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5964    0.5512   -3.2263 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8434   -0.5413   -1.3948 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7614   -2.2533   -0.1097 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4399   -2.9173   -0.6148 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8485    0.2084   -0.5880 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8564    2.5371    0.2396 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8244    3.3411    2.6388 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4345    2.2755    5.0915 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2303    0.2296    6.2569 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7496   -1.7469    4.8757 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4885   -1.6705    2.4226 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4572    0.6033   -2.6411 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2827    2.9740   -3.1592 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3779    5.6084   -2.5777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3728    6.8194   -1.4148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1738    5.5976   -0.2336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1638    3.2170   -0.2185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9164    1.4630   -1.1182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6723    1.4174    0.9392 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5 48  1  0
 48 47  2  0
 47  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 26  2  0
 26 25  1  0
 25 15  2  0
 15 14  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 11 36  1  0
 36 46  2  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  2  0
  8  6  1  0
  6  7  2  0
  7  2  1  0
  6  5  1  0
 46  9  1  0
 45 37  1  0
 14 13  1  0
 24 16  1  0
 35 27  1  0
 45 40  1  0
 24 19  1  0
 35 30  1  0
  1 49  1  0
  3 50  1  0
  4 51  1  0
 47 76  1  0
  8 53  1  6
 12 54  1  0
 25 62  1  0
 14 55  1  0
 16 56  1  6
 17 57  1  0
 20 58  1  0
 21 59  1  0
 22 60  1  0
 23 61  1  0
 28 63  1  0
 29 64  1  0
 31 65  1  0
 32 66  1  0
 33 67  1  0
 34 68  1  0
 46 75  1  0
 38 69  1  0
 39 70  1  0
 41 71  1  0
 42 72  1  0
 43 73  1  0
 44 74  1  0
  7 52  1  0
M  END


  Mrv1652309112204452D          

 48 57  0  0  0  0            999 V2000
    4.0668   -4.1119    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -4.5244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -5.3494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -5.7619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -5.3494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -4.5244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -4.1119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -4.2695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838   -3.4849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0992   -3.2299    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0992   -2.4049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5683   -1.9200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4820   -1.0995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2324   -0.6870    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0609    0.1199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6129    0.7330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4334    0.6468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7690    1.4005    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1559    1.9525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1559    2.7775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4414    3.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2731    2.7775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2731    1.9525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4414    1.5400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7596    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0951   -0.5475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9021   -0.7190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2377   -1.4727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0581   -1.3865    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2297   -0.5795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9441   -0.1670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9441    0.6580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2297    1.0705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5152    0.6580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5152   -0.1670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838   -2.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -0.0305    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3687   -2.8174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538   -4.9369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -5.6044    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  4  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 19 24  1  0  0  0  0
 16 24  1  0  0  0  0
 15 25  2  0  0  0  0
 25 26  1  0  0  0  0
 13 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 27 35  1  0  0  0  0
 30 35  1  0  0  0  0
 11 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 37 45  1  0  0  0  0
 40 45  1  0  0  0  0
 36 46  2  0  0  0  0
  9 46  1  0  0  0  0
  8 47  1  0  0  0  0
 47 48  2  0  0  0  0
  5 48  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0308741

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC1=CC=C2N=CC(C3=NC(=CC4=C(C=C(N4)C4C=NC5=CC=CC=C45)C4=CNC5=CC=CC=C45)C(=C3)C3=CNC4=CC=CC=C34)C2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C41H28N6O/c48-23-13-14-37-27(15-23)33(22-45-37)39-17-29(31-20-43-35-11-5-2-8-25(31)35)41(47-39)18-40-28(30-19-42-34-10-4-1-7-24(30)34)16-38(46-40)32-21-44-36-12-6-3-9-26(32)36/h1-22,32-33,42-43,46,48H

> <INCHI_KEY>
NOSYIVKHJUJBFD-UHFFFAOYSA-N

> <FORMULA>
C41H28N6O

> <MOLECULAR_WEIGHT>
620.716

> <EXACT_MASS>
620.232459546

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
76

> <JCHEM_AVERAGE_POLARIZABILITY>
69.51176363244743

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[3-(1H-indol-3-yl)-2-{[3-(1H-indol-3-yl)-5-(3H-indol-3-yl)-1H-pyrrol-2-yl]methylidene}-2H-pyrrol-5-yl]-3H-indol-5-ol

> <JCHEM_LOGP>
7.467015290999999

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
10

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.000943515143739

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.220721702418794

> <JCHEM_PKA_STRONGEST_BASIC>
5.5477827370821355

> <JCHEM_POLAR_SURFACE_AREA>
104.67999999999999

> <JCHEM_REFRACTIVITY>
196.21039999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
3-[4-(1H-indol-3-yl)-5-{[3-(1H-indol-3-yl)-5-(3H-indol-3-yl)-1H-pyrrol-2-yl]methylidene}pyrrol-2-yl]-3H-indol-5-ol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 11-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-22         0                                  
HETATM    1  O   UNK     0       7.591  -7.676   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       6.258  -8.446   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.258  -9.986   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.924 -10.756   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.590  -9.986   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.590  -8.446   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.924  -7.676   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.126  -7.970   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.650  -6.505   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0       0.185  -6.029   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0       0.185  -4.489   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.061  -3.584   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.900  -2.052   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0       0.434  -1.282   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0       0.114   0.224   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.144   1.368   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.676   1.207   0.000  0.00  0.00           C+0
HETATM   18  N   UNK     0       3.302   2.614   0.000  0.00  0.00           N+0
HETATM   19  C   UNK     0       2.158   3.645   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.158   5.185   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.824   5.955   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.510   5.185   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.510   3.645   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.824   2.875   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -1.418   0.385   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -2.044  -1.022   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -3.551  -1.342   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -4.177  -2.749   0.000  0.00  0.00           C+0
HETATM   29  N   UNK     0      -5.709  -2.588   0.000  0.00  0.00           N+0
HETATM   30  C   UNK     0      -6.029  -1.082   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -7.362  -0.312   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -7.362   1.228   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -6.029   1.998   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -4.695   1.228   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -4.695  -0.312   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       1.650  -4.013   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       2.126  -2.549   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       1.220  -1.303   0.000  0.00  0.00           C+0
HETATM   39  N   UNK     0       2.126  -0.057   0.000  0.00  0.00           N+0
HETATM   40  C   UNK     0       3.590  -0.533   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       4.924   0.237   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       6.258  -0.533   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       6.258  -2.073   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       4.924  -2.843   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       3.590  -2.073   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       2.555  -5.259   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       1.220  -9.216   0.000  0.00  0.00           C+0
HETATM   48  N   UNK     0       2.126 -10.462   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   48                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6    2                                                       
CONECT    8    6    9   47                                                  
CONECT    9    8   10   46                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   36                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   26                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   25                                                  
CONECT   16   15   17   24                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   24                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   19   16                                                  
CONECT   25   15   26                                                       
CONECT   26   25   13   27                                                  
CONECT   27   26   28   35                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31   35                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   27   30                                                  
CONECT   36   11   37   46                                                  
CONECT   37   36   38   45                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41   45                                                  
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   37   40                                                  
CONECT   46   36    9                                                       
CONECT   47    8   48                                                       
CONECT   48   47    5                                                       
MASTER        0    0    0    0    0    0    0    0   48    0  114    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₁H₂₈N₆O

Average Mass

620.7160 Da

Monoisotopic Mass

620.23246 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

OC1=CC=C2N=CC(C3=NC(=CC4=C(C=C(N4)C4C=NC5=CC=CC=C45)C4=CNC5=CC=CC=C45)C(=C3)C3=CNC4=CC=CC=C34)C2=C1

InChI Identifier

InChI=1S/C41H28N6O/c48-23-13-14-37-27(15-23)33(22-45-37)39-17-29(31-20-43-35-11-5-2-8-25(31)35)41(47-39)18-40-28(30-19-42-34-10-4-1-7-24(30)34)16-38(46-40)32-21-44-36-12-6-3-9-26(32)36/h1-22,32-33,42-43,46,48H

InChI Key

NOSYIVKHJUJBFD-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
Chromobacterium violaceum	LOTUS Database	35616633

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

External Links

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 3-[4-(1h-indol-3-yl)-5-{[3-(1h-indol-3-yl)-5-(3h-indol-3-yl)-1h-pyrrol-2-yl]methylidene}pyrrol-2-yl]-3h-indol-5-ol (NP0308741)

MOL for NP0308741 (3-[4-(1h-indol-3-yl)-5-{[3-(1h-indol-3-yl)-5-(3h-indol-3-yl)-1h-pyrrol-2-yl]methylidene}pyrrol-2-yl]-3h-indol-5-ol)

3D MOL for NP0308741 (3-[4-(1h-indol-3-yl)-5-{[3-(1h-indol-3-yl)-5-(3h-indol-3-yl)-1h-pyrrol-2-yl]methylidene}pyrrol-2-yl]-3h-indol-5-ol)

3D SDF for NP0308741 (3-[4-(1h-indol-3-yl)-5-{[3-(1h-indol-3-yl)-5-(3h-indol-3-yl)-1h-pyrrol-2-yl]methylidene}pyrrol-2-yl]-3h-indol-5-ol)

3D-SDF for NP0308741 (3-[4-(1h-indol-3-yl)-5-{[3-(1h-indol-3-yl)-5-(3h-indol-3-yl)-1h-pyrrol-2-yl]methylidene}pyrrol-2-yl]-3h-indol-5-ol)

PDB for NP0308741 (3-[4-(1h-indol-3-yl)-5-{[3-(1h-indol-3-yl)-5-(3h-indol-3-yl)-1h-pyrrol-2-yl]methylidene}pyrrol-2-yl]-3h-indol-5-ol)

3D PDB for NP0308741 (3-[4-(1h-indol-3-yl)-5-{[3-(1h-indol-3-yl)-5-(3h-indol-3-yl)-1h-pyrrol-2-yl]methylidene}pyrrol-2-yl]-3h-indol-5-ol)

SMILES for NP0308741 (3-[4-(1h-indol-3-yl)-5-{[3-(1h-indol-3-yl)-5-(3h-indol-3-yl)-1h-pyrrol-2-yl]methylidene}pyrrol-2-yl]-3h-indol-5-ol)

INCHI for NP0308741 (3-[4-(1h-indol-3-yl)-5-{[3-(1h-indol-3-yl)-5-(3h-indol-3-yl)-1h-pyrrol-2-yl]methylidene}pyrrol-2-yl]-3h-indol-5-ol)

Structure for NP0308741 (3-[4-(1h-indol-3-yl)-5-{[3-(1h-indol-3-yl)-5-(3h-indol-3-yl)-1h-pyrrol-2-yl]methylidene}pyrrol-2-yl]-3h-indol-5-ol)

3D Structure for NP0308741 (3-[4-(1h-indol-3-yl)-5-{[3-(1h-indol-3-yl)-5-(3h-indol-3-yl)-1h-pyrrol-2-yl]methylidene}pyrrol-2-yl]-3h-indol-5-ol)