NP-MRD: Showing NP-Card for 1-(2-methylbut-3-en-2-yl)-3-{2,3,5,6-tetramethoxy-4-[1-(2-methylbut-3-en-2-yl)indol-3-yl]phenyl}indole (NP0318206)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-11 18:34:00 UTC

Updated at

2022-09-11 18:34:00 UTC

NP-MRD ID

NP0318206

Secondary Accession Numbers

None

Natural Product Identification

Common Name

1-(2-methylbut-3-en-2-yl)-3-{2,3,5,6-tetramethoxy-4-[1-(2-methylbut-3-en-2-yl)indol-3-yl]phenyl}indole

Description

1-(2-Methylbut-3-en-2-yl)-3-{2,3,5,6-tetramethoxy-4-[1-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]phenyl}-1H-indole belongs to the class of organic compounds known as phenylpyrroles. These are polycyclic aromatic compounds containing a benzene ring linked to a pyrrole ring through a CC or CN bond. Based on a literature review very few articles have been published on 1-(2-methylbut-3-en-2-yl)-3-{2,3,5,6-tetramethoxy-4-[1-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]phenyl}-1H-indole.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309112220342D          

 42 46  0  0  0  0            999 V2000
    5.7817    3.1298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2296    2.5167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4846    1.7320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2692    1.9870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6999    1.4771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7395    0.9474    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2546    0.2800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7395   -0.3875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4846   -1.1721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0366   -1.7852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8436   -1.6136    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3956   -2.2267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7817   -2.5698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3337   -3.1829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0788   -3.9675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9747   -2.7413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7198   -3.5259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2047   -4.1934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7198   -4.8608    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9747   -5.6454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1901   -5.9004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7593   -5.3905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2296   -6.4301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0366   -6.6016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9351   -4.6059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2207   -5.0184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5062   -4.6059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5062   -3.7809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2207   -3.3684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9351   -3.7809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4227   -2.1282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6157   -2.2998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0637   -1.6867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6776   -1.3436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1256   -0.7305    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3805    0.0541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5241   -0.1325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2386   -0.5450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9531   -0.1325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9531    0.6925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2386    1.1050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5241    0.6925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  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  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 13 16  2  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  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  2  0  0  0  0
 19 25  1  0  0  0  0
 25 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  2  0  0  0  0
 17 30  1  0  0  0  0
 25 30  1  0  0  0  0
 16 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 31 34  2  0  0  0  0
  9 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
  8 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 37 42  1  0  0  0  0
  6 42  1  0  0  0  0
M  END

     RDKit          3D

 82 86  0  0  0  0  0  0  0  0999 V2000
   -5.8137    3.4431    2.0828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3257    2.3674    2.7070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5053    1.1711    2.8708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9182    0.2178    1.7252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8867    0.4626    4.1475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0851    1.3714    2.7653 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3265    0.7572    1.8520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9847    1.1561    2.0359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8960    0.6875    1.2172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1986   -0.4303    1.5403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4366   -1.0410    2.7772 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5216   -0.7201    3.8289 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7522   -1.0260    0.7240 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3784   -2.0872    1.0924 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9914   -3.1624    1.4531 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0262   -0.4457   -0.5242 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9545   -1.0536   -1.4671 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3051   -0.9868   -1.6281 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6655   -1.7760   -2.6673 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0101   -1.9904   -3.2023 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6229   -3.2782   -2.8110 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9012   -0.8360   -2.7142 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0057   -1.8281   -4.6952 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8612   -2.2778   -5.5188 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5969   -2.3774   -3.2178 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4103   -3.2289   -4.2603 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1833   -3.6934   -4.6402 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0754   -3.2500   -3.8891 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2773   -2.3917   -2.8376 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5036   -1.9282   -2.4623 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3191    0.7066   -0.8663 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5938    1.2821   -2.1128 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5804    2.2279   -2.3770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6066    1.2754   -0.0546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3394    2.4224   -0.3304 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8409    3.6977    0.0323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0068    2.0133    3.0800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0189    2.7583    3.7478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3815    3.5524    4.7753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6694    3.6797    5.2101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6757    2.9688    4.5874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3163    2.1577    3.5439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8093    3.4438    1.6963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4170    4.3240    1.9500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3347    2.3891    3.0926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2856   -0.6988    1.8505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7010    0.6478    0.7441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9667   -0.1017    1.8235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0940   -0.6180    3.9526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0786    0.6200    4.8870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8000    0.9530    4.5687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5720    0.0542    1.0576 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8294   -1.6834    4.2650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0342   -0.1559    4.5806 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3542   -0.1485    3.3897 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3698   -3.8436    2.1013 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9487   -2.9143    2.0302 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3891   -3.7573    0.5750 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9501   -0.4055   -1.0224 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8994   -3.8926   -3.7019 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4473   -3.1829   -2.0687 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8213   -3.8967   -2.2987 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2655    0.0857   -2.8286 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1402   -0.9481   -1.6626 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7546   -0.7042   -3.3842 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1322   -1.2710   -5.0734 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7500   -2.0819   -6.6216 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7152   -2.8807   -5.3054 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2813   -3.5666   -4.8350 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9927   -4.3822   -5.4591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9305   -3.5541   -4.1120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5728   -2.0285   -2.2352 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3128    2.7573   -3.3303 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7055    2.9718   -1.5785 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5584    1.7304   -2.6150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0676    4.4604   -0.7479 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2508    3.6356    0.1510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3238    3.9826    0.9888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0171    2.6164    3.3648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5794    4.1169    5.2860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8872    4.3386    6.0312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7008    3.0217    4.8699 H   0  0  0  0  0  0  0  0  0  0  0  0
 15 14  1  0
 14 13  1  0
 13 10  2  0
 10 11  1  0
 11 12  1  0
 10  9  1  0
  9  8  1  0
  8  7  2  0
  7  6  1  0
  6 42  1  0
 42 41  2  0
 41 40  1  0
 40 39  2  0
 39 38  1  0
 38 37  2  0
  6  3  1  0
  3  4  1  0
  3  5  1  0
  3  2  1  0
  2  1  2  3
  9 34  2  0
 34 35  1  0
 35 36  1  0
 34 31  1  0
 31 32  1  0
 32 33  1  0
 31 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 20 23  1  0
 23 24  2  3
 16 13  1  0
 30 17  1  0
 37  8  1  0
 30 25  1  0
 37 42  1  0
 15 56  1  0
 15 57  1  0
 15 58  1  0
 12 53  1  0
 12 54  1  0
 12 55  1  0
  7 52  1  0
 41 82  1  0
 40 81  1  0
 39 80  1  0
 38 79  1  0
  4 46  1  0
  4 47  1  0
  4 48  1  0
  5 49  1  0
  5 50  1  0
  5 51  1  0
  2 45  1  0
  1 43  1  0
  1 44  1  0
 36 76  1  0
 36 77  1  0
 36 78  1  0
 33 73  1  0
 33 74  1  0
 33 75  1  0
 18 59  1  0
 26 69  1  0
 27 70  1  0
 28 71  1  0
 29 72  1  0
 21 60  1  0
 21 61  1  0
 21 62  1  0
 22 63  1  0
 22 64  1  0
 22 65  1  0
 23 66  1  0
 24 67  1  0
 24 68  1  0
M  END


  Mrv1652309112220342D          

 42 46  0  0  0  0            999 V2000
    5.7817    3.1298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2296    2.5167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4846    1.7320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2692    1.9870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6999    1.4771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7395    0.9474    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2546    0.2800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7395   -0.3875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4846   -1.1721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0366   -1.7852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8436   -1.6136    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3956   -2.2267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7817   -2.5698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3337   -3.1829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0788   -3.9675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9747   -2.7413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7198   -3.5259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2047   -4.1934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7198   -4.8608    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9747   -5.6454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1901   -5.9004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7593   -5.3905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2296   -6.4301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0366   -6.6016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9351   -4.6059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2207   -5.0184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5062   -4.6059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5062   -3.7809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2207   -3.3684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9351   -3.7809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4227   -2.1282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6157   -2.2998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0637   -1.6867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6776   -1.3436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1256   -0.7305    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3805    0.0541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5241   -0.1325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2386   -0.5450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9531   -0.1325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9531    0.6925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2386    1.1050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5241    0.6925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  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  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 13 16  2  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  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  2  0  0  0  0
 19 25  1  0  0  0  0
 25 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  2  0  0  0  0
 17 30  1  0  0  0  0
 25 30  1  0  0  0  0
 16 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 31 34  2  0  0  0  0
  9 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
  8 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 37 42  1  0  0  0  0
  6 42  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0318206

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=C(OC)C(C2=CN(C3=CC=CC=C23)C(C)(C)C=C)=C(OC)C(OC)=C1C1=CN(C2=CC=CC=C12)C(C)(C)C=C

> <INCHI_IDENTIFIER>
InChI=1S/C36H40N2O4/c1-11-35(3,4)37-21-25(23-17-13-15-19-27(23)37)29-31(39-7)33(41-9)30(34(42-10)32(29)40-8)26-22-38(36(5,6)12-2)28-20-16-14-18-24(26)28/h11-22H,1-2H2,3-10H3

> <INCHI_KEY>
AXTKOAZSJHWLQF-UHFFFAOYSA-N

> <FORMULA>
C36H40N2O4

> <MOLECULAR_WEIGHT>
564.726

> <EXACT_MASS>
564.298807776

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
82

> <JCHEM_AVERAGE_POLARIZABILITY>
64.72382346016545

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-(2-methylbut-3-en-2-yl)-3-{2,3,5,6-tetramethoxy-4-[1-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]phenyl}-1H-indole

> <JCHEM_LOGP>
8.138690627333332

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.313057037929913

> <JCHEM_POLAR_SURFACE_AREA>
46.78

> <JCHEM_REFRACTIVITY>
170.58899999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
1-(2-methylbut-3-en-2-yl)-3-{2,3,5,6-tetramethoxy-4-[1-(2-methylbut-3-en-2-yl)indol-3-yl]phenyl}indole

> <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  C   UNK     0      10.792   5.842   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.762   4.698   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.238   3.233   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      11.702   3.709   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.773   2.757   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0      10.714   1.769   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0       9.809   0.523   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      10.714  -0.723   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.238  -2.188   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      11.268  -3.332   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      12.775  -3.012   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      13.805  -4.157   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      10.792  -4.797   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      11.823  -5.941   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      11.347  -7.406   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       9.286  -5.117   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.810  -6.582   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       9.715  -7.828   0.000  0.00  0.00           C+0
HETATM   19  N   UNK     0       8.810  -9.074   0.000  0.00  0.00           N+0
HETATM   20  C   UNK     0       9.286 -10.538   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       7.821 -11.014   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      10.751 -10.062   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       9.762 -12.003   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      11.268 -12.323   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       7.346  -8.598   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.012  -9.368   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.678  -8.598   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.678  -7.058   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       6.012  -6.288   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       7.346  -7.058   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       8.256  -3.973   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       6.749  -4.293   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       5.719  -3.148   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       8.732  -2.508   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       7.701  -1.364   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       8.177   0.101   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      12.178  -0.247   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      13.512  -1.017   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      14.846  -0.247   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      14.846   1.293   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      13.512   2.063   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      12.178   1.293   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5    6                                             
CONECT    4    3                                                            
CONECT    5    3                                                            
CONECT    6    3    7   42                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   37                                                  
CONECT    9    8   10   34                                                  
CONECT   10    9   11   13                                                  
CONECT   11   10   12                                                       
CONECT   12   11                                                            
CONECT   13   10   14   16                                                  
CONECT   14   13   15                                                       
CONECT   15   14                                                            
CONECT   16   13   17   31                                                  
CONECT   17   16   18   30                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   25                                                  
CONECT   20   19   21   22   23                                             
CONECT   21   20                                                            
CONECT   22   20                                                            
CONECT   23   20   24                                                       
CONECT   24   23                                                            
CONECT   25   19   26   30                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   17   25                                                  
CONECT   31   16   32   34                                                  
CONECT   32   31   33                                                       
CONECT   33   32                                                            
CONECT   34   31    9   35                                                  
CONECT   35   34   36                                                       
CONECT   36   35                                                            
CONECT   37    8   38   42                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   37    6                                                  
MASTER        0    0    0    0    0    0    0    0   42    0   92    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₆H₄₀N₂O₄

Average Mass

564.7260 Da

Monoisotopic Mass

564.29881 Da

IUPAC Name

1-(2-methylbut-3-en-2-yl)-3-{2,3,5,6-tetramethoxy-4-[1-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]phenyl}-1H-indole

Traditional Name

1-(2-methylbut-3-en-2-yl)-3-{2,3,5,6-tetramethoxy-4-[1-(2-methylbut-3-en-2-yl)indol-3-yl]phenyl}indole

CAS Registry Number

Not Available

SMILES

COC1=C(OC)C(C2=CN(C3=CC=CC=C23)C(C)(C)C=C)=C(OC)C(OC)=C1C1=CN(C2=CC=CC=C12)C(C)(C)C=C

InChI Identifier

InChI=1S/C36H40N2O4/c1-11-35(3,4)37-21-25(23-17-13-15-19-27(23)37)29-31(39-7)33(41-9)30(34(42-10)32(29)40-8)26-22-38(36(5,6)12-2)28-20-16-14-18-24(26)28/h11-22H,1-2H2,3-10H3

InChI Key

AXTKOAZSJHWLQF-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

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenylpyrroles. These are polycyclic aromatic compounds containing a benzene ring linked to a pyrrole ring through a CC or CN bond.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Pyrroles

Sub Class

Substituted pyrroles

Direct Parent

Phenylpyrroles

Alternative Parents

Substituents

3-phenylpyrrole
N-alkylindole
Indole
Indole or derivatives
Phenoxy compound
Methoxybenzene
Anisole
Phenol ether
Alkyl aryl ether
Monocyclic benzene moiety
Benzenoid
Heteroaromatic compound
Ether
Azacycle
Organic nitrogen compound
Organopnictogen compound
Organic oxygen compound
Hydrocarbon derivative
Organonitrogen compound
Organooxygen compound
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	8.14	ChemAxon
pKa (Strongest Basic)	-4.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	46.78 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	170.59 m³·mol⁻¹	ChemAxon
Polarizability	64.72 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	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

163020978

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 1-(2-methylbut-3-en-2-yl)-3-{2,3,5,6-tetramethoxy-4-[1-(2-methylbut-3-en-2-yl)indol-3-yl]phenyl}indole (NP0318206)

MOL for NP0318206 (1-(2-methylbut-3-en-2-yl)-3-{2,3,5,6-tetramethoxy-4-[1-(2-methylbut-3-en-2-yl)indol-3-yl]phenyl}indole)

3D MOL for NP0318206 (1-(2-methylbut-3-en-2-yl)-3-{2,3,5,6-tetramethoxy-4-[1-(2-methylbut-3-en-2-yl)indol-3-yl]phenyl}indole)

3D SDF for NP0318206 (1-(2-methylbut-3-en-2-yl)-3-{2,3,5,6-tetramethoxy-4-[1-(2-methylbut-3-en-2-yl)indol-3-yl]phenyl}indole)

3D-SDF for NP0318206 (1-(2-methylbut-3-en-2-yl)-3-{2,3,5,6-tetramethoxy-4-[1-(2-methylbut-3-en-2-yl)indol-3-yl]phenyl}indole)

PDB for NP0318206 (1-(2-methylbut-3-en-2-yl)-3-{2,3,5,6-tetramethoxy-4-[1-(2-methylbut-3-en-2-yl)indol-3-yl]phenyl}indole)

3D PDB for NP0318206 (1-(2-methylbut-3-en-2-yl)-3-{2,3,5,6-tetramethoxy-4-[1-(2-methylbut-3-en-2-yl)indol-3-yl]phenyl}indole)

SMILES for NP0318206 (1-(2-methylbut-3-en-2-yl)-3-{2,3,5,6-tetramethoxy-4-[1-(2-methylbut-3-en-2-yl)indol-3-yl]phenyl}indole)

INCHI for NP0318206 (1-(2-methylbut-3-en-2-yl)-3-{2,3,5,6-tetramethoxy-4-[1-(2-methylbut-3-en-2-yl)indol-3-yl]phenyl}indole)

Structure for NP0318206 (1-(2-methylbut-3-en-2-yl)-3-{2,3,5,6-tetramethoxy-4-[1-(2-methylbut-3-en-2-yl)indol-3-yl]phenyl}indole)

3D Structure for NP0318206 (1-(2-methylbut-3-en-2-yl)-3-{2,3,5,6-tetramethoxy-4-[1-(2-methylbut-3-en-2-yl)indol-3-yl]phenyl}indole)