NP-MRD: Showing NP-Card for 12-[3-({1-hydroxy-4-oxo-3h,6h,7h,8h,8ah-pyrrolo[1,2-a]pyrazin-3-yl}methyl)-1h-indol-5-yl]-2,8,19-triazapentacyclo[10.7.0.0²,¹⁰.0⁴,⁸.0¹³,¹⁸]nonadeca-13,15,17-triene-3,9-dione (NP0241538)

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Record Information

Version

2.0

Created at

2022-09-07 01:38:32 UTC

Updated at

2022-09-07 01:38:33 UTC

NP-MRD ID

NP0241538

Secondary Accession Numbers

None

Natural Product Identification

Common Name

12-[3-({1-hydroxy-4-oxo-3h,6h,7h,8h,8ah-pyrrolo[1,2-a]pyrazin-3-yl}methyl)-1h-indol-5-yl]-2,8,19-triazapentacyclo[10.7.0.0²,¹⁰.0⁴,⁸.0¹³,¹⁸]nonadeca-13,15,17-triene-3,9-dione

Description

12-[3-({1-Hydroxy-4-oxo-3H,4H,6H,7H,8H,8aH-pyrrolo[1,2-a]pyrazin-3-yl}methyl)-1H-indol-5-yl]-2,8,19-triazapentacyclo[10.7.0.0²,¹⁰.0⁴,⁸.0¹³,¹⁸]Nonadeca-13,15,17-triene-3,9-dione belongs to the class of organic compounds known as pyrroloindoles. Pyrroloindoles are compounds containing a pyrroloindole moiety, which is a tricyclic heterocycle which consists of a pyrrole ring fused to an indole. Pyrrole is 5-membered ring consisting of four carbon atoms and one nitrogen atom. Indole is a bicyclic compound consisting of a six-membered benzene ring fused to a five-membered nitrogen-containing pyrrole ring. Based on a literature review very few articles have been published on 12-[3-({1-hydroxy-4-oxo-3H,4H,6H,7H,8H,8aH-pyrrolo[1,2-a]pyrazin-3-yl}methyl)-1H-indol-5-yl]-2,8,19-triazapentacyclo[10.7.0.0²,¹⁰.0⁴,⁸.0¹³,¹⁸]Nonadeca-13,15,17-triene-3,9-dione.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309072203382D          

 42 50  0  0  0  0            999 V2000
    2.1246    7.0214    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1246    6.1964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8391    5.7839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5536    6.1964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5536    7.0214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8861    7.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1411    8.2910    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9661    8.2910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5181    8.9040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3251    8.7325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5800    7.9479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3870    7.7764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3008    8.5969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0544    8.9324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3094    9.7170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7573   10.3301    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1163    9.8886    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5288   10.6030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3358   10.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4221    9.6110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6684    9.2755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4134    8.4908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9655    7.8777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.1940    7.6048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2802    6.7844    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2210    7.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8391    4.9589    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1246    4.5464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1246    3.7214    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4102    4.9589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6255    4.7040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1406    5.3714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6255    6.0388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4102    5.7839    0.0000 N   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
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
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 33 34  2  0  0  0  0
  5 34  1  0  0  0  0
  8 34  1  0  0  0  0
  3 35  1  0  0  0  0
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 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
  2 42  1  0  0  0  0
 38 42  1  0  0  0  0
M  END

     RDKit          3D

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    3.6600    0.7037   -1.8403 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1706    0.7711   -0.4372 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4043    2.0530   -0.1933 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9180    2.0301    1.2095 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4551    2.7584    2.2766 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7521    2.4815    3.3885 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7735    1.6035    3.1098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2222    0.9823    3.8365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0902    0.1036    3.2196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9826   -0.1775    1.8505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9323   -1.1146    1.2755 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -2.1864   -3.3253    0.6526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1491   -4.7217    0.7335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6664   -5.3457    1.8613 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.7517   -2.5271    1.6756 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8726    1.3218    1.7634 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652309072203382D          

 42 50  0  0  0  0            999 V2000
    2.1246    7.0214    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1246    6.1964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8391    5.7839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5536    6.1964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5536    7.0214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8861    7.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1411    8.2910    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9661    8.2910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5181    8.9040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3251    8.7325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.9655    7.8777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6065    8.3193    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1940    7.6048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2802    6.7844    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5265    6.4488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2716    5.6642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4646    5.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9126    6.1058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1675    6.8904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9745    7.0619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0280    7.3348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2210    7.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8391    4.9589    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1246    4.5464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1246    3.7214    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4102    4.9589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6255    4.7040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1406    5.3714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6255    6.0388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4102    5.7839    0.0000 N   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
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  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
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  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
 17 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 14 24  1  0  0  0  0
 24 25  1  0  0  0  0
 12 25  1  0  0  0  0
 25 26  1  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
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 27 32  1  0  0  0  0
 12 32  1  0  0  0  0
 11 33  1  0  0  0  0
 33 34  2  0  0  0  0
  5 34  1  0  0  0  0
  8 34  1  0  0  0  0
  3 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
  2 42  1  0  0  0  0
 38 42  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0241538

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC1=NC(CC2=CNC3=CC=C(C=C23)C23CC4N(C2NC2=CC=CC=C32)C(=O)C2CCCN2C4=O)C(=O)N2CCCC12

> <INCHI_IDENTIFIER>
InChI=1S/C32H32N6O4/c39-27-24-7-3-11-36(24)28(40)23(34-27)13-17-16-33-21-10-9-18(14-19(17)21)32-15-26-29(41)37-12-4-8-25(37)30(42)38(26)31(32)35-22-6-2-1-5-20(22)32/h1-2,5-6,9-10,14,16,23-26,31,33,35H,3-4,7-8,11-13,15H2,(H,34,39)

> <INCHI_KEY>
LQDCHAOARKZZQM-UHFFFAOYSA-N

> <FORMULA>
C32H32N6O4

> <MOLECULAR_WEIGHT>
564.646

> <EXACT_MASS>
564.248503534

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
74

> <JCHEM_AVERAGE_POLARIZABILITY>
59.48861657680668

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
12-[3-({1-hydroxy-4-oxo-3H,4H,6H,7H,8H,8aH-pyrrolo[1,2-a]pyrazin-3-yl}methyl)-1H-indol-5-yl]-2,8,19-triazapentacyclo[10.7.0.0^{2,10}.0^{4,8}.0^{13,18}]nonadeca-13,15,17-triene-3,9-dione

> <JCHEM_LOGP>
1.9110802913333336

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.871734672444418

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.513668919247079

> <JCHEM_PKA_STRONGEST_BASIC>
1.828492427943249

> <JCHEM_POLAR_SURFACE_AREA>
121.34

> <JCHEM_REFRACTIVITY>
164.9426

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
12-[3-({1-hydroxy-4-oxo-3H,6H,7H,8H,8aH-pyrrolo[1,2-a]pyrazin-3-yl}methyl)-1H-indol-5-yl]-2,8,19-triazapentacyclo[10.7.0.0^{2,10}.0^{4,8}.0^{13,18}]nonadeca-13,15,17-triene-3,9-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 07-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-SEP-22         0                                  
HETATM    1  O   UNK     0       3.966  13.107   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       3.966  11.567   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.300  10.797   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.633  11.567   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.633  13.107   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.387  14.012   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0       5.863  15.476   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0       7.403  15.476   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.434  16.621   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.940  16.301   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      10.416  14.836   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      11.922  14.516   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      11.761  16.047   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      13.168  16.674   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      13.644  18.138   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      12.614  19.283   0.000  0.00  0.00           O+0
HETATM   17  N   UNK     0      15.151  18.459   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0      15.921  19.792   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      17.427  19.472   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      17.588  17.941   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      16.181  17.314   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      15.705  15.850   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      16.736  14.705   0.000  0.00  0.00           O+0
HETATM   24  N   UNK     0      14.199  15.529   0.000  0.00  0.00           N+0
HETATM   25  C   UNK     0      13.429  14.196   0.000  0.00  0.00           C+0
HETATM   26  N   UNK     0      13.590  12.664   0.000  0.00  0.00           N+0
HETATM   27  C   UNK     0      12.183  12.038   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      11.707  10.573   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      10.201  10.253   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       9.170  11.397   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       9.646  12.862   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      11.152  13.182   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       9.386  13.692   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       7.879  14.012   0.000  0.00  0.00           C+0
HETATM   35  N   UNK     0       5.300   9.257   0.000  0.00  0.00           N+0
HETATM   36  C   UNK     0       3.966   8.487   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       3.966   6.947   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       2.632   9.257   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       1.168   8.781   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       0.262  10.027   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       1.168  11.273   0.000  0.00  0.00           C+0
HETATM   42  N   UNK     0       2.632  10.797   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3   42                                                  
CONECT    3    2    4   35                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   34                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   34                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   33                                                  
CONECT   12   11   13   25   32                                             
CONECT   13   12   14                                                       
CONECT   14   13   15   24                                                  
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   21                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   17   22                                                  
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   14   25                                                  
CONECT   25   24   12   26                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28   32                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   27   12                                                  
CONECT   33   11   34                                                       
CONECT   34   33    5    8                                                  
CONECT   35    3   36                                                       
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39   42                                                  
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41    2   38                                                  
MASTER        0    0    0    0    0    0    0    0   42    0  100    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₂H₃₂N₆O₄

Average Mass

564.6460 Da

Monoisotopic Mass

564.24850 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

OC1=NC(CC2=CNC3=CC=C(C=C23)C23CC4N(C2NC2=CC=CC=C32)C(=O)C2CCCN2C4=O)C(=O)N2CCCC12

InChI Identifier

InChI=1S/C32H32N6O4/c39-27-24-7-3-11-36(24)28(40)23(34-27)13-17-16-33-21-10-9-18(14-19(17)21)32-15-26-29(41)37-12-4-8-25(37)30(42)38(26)31(32)35-22-6-2-1-5-20(22)32/h1-2,5-6,9-10,14,16,23-26,31,33,35H,3-4,7-8,11-13,15H2,(H,34,39)

InChI Key

LQDCHAOARKZZQM-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 pyrroloindoles. Pyrroloindoles are compounds containing a pyrroloindole moiety, which is a tricyclic heterocycle which consists of a pyrrole ring fused to an indole. Pyrrole is 5-membered ring consisting of four carbon atoms and one nitrogen atom. Indole is a bicyclic compound consisting of a six-membered benzene ring fused to a five-membered nitrogen-containing pyrrole ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Indoles and derivatives

Sub Class

Pyrroloindoles

Direct Parent

Pyrroloindoles

Alternative Parents

Substituents

Pyrroloindole
Alpha-amino acid or derivatives
3-alkylindole
Indole
Dihydroindole
Dioxopiperazine
2,5-dioxopiperazine
Secondary aliphatic/aromatic amine
N-alkylpiperazine
1,4-diazinane
Piperazine
Substituted pyrrole
Benzenoid
Heteroaromatic compound
Tertiary carboxylic acid amide
Pyrrole
Pyrrolidine
Cyclic carboximidic acid
Carboxamide group
Lactam
Amino acid or derivatives
Azacycle
Propargyl-type 1,3-dipolar organic compound
Carboxylic acid derivative
Organic 1,3-dipolar compound
Secondary amine
Organooxygen compound
Organonitrogen compound
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Amine
Carbonyl group
Hydrocarbon derivative
Organic oxide
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

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

163061250

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 12-[3-({1-hydroxy-4-oxo-3h,6h,7h,8h,8ah-pyrrolo[1,2-a]pyrazin-3-yl}methyl)-1h-indol-5-yl]-2,8,19-triazapentacyclo[10.7.0.0²,¹⁰.0⁴,⁸.0¹³,¹⁸]nonadeca-13,15,17-triene-3,9-dione (NP0241538)

MOL for NP0241538 (12-[3-({1-hydroxy-4-oxo-3h,6h,7h,8h,8ah-pyrrolo[1,2-a]pyrazin-3-yl}methyl)-1h-indol-5-yl]-2,8,19-triazapentacyclo[10.7.0.0²,¹⁰.0⁴,⁸.0¹³,¹⁸]nonadeca-13,15,17-triene-3,9-dione)

3D MOL for NP0241538 (12-[3-({1-hydroxy-4-oxo-3h,6h,7h,8h,8ah-pyrrolo[1,2-a]pyrazin-3-yl}methyl)-1h-indol-5-yl]-2,8,19-triazapentacyclo[10.7.0.0²,¹⁰.0⁴,⁸.0¹³,¹⁸]nonadeca-13,15,17-triene-3,9-dione)

3D SDF for NP0241538 (12-[3-({1-hydroxy-4-oxo-3h,6h,7h,8h,8ah-pyrrolo[1,2-a]pyrazin-3-yl}methyl)-1h-indol-5-yl]-2,8,19-triazapentacyclo[10.7.0.0²,¹⁰.0⁴,⁸.0¹³,¹⁸]nonadeca-13,15,17-triene-3,9-dione)

3D-SDF for NP0241538 (12-[3-({1-hydroxy-4-oxo-3h,6h,7h,8h,8ah-pyrrolo[1,2-a]pyrazin-3-yl}methyl)-1h-indol-5-yl]-2,8,19-triazapentacyclo[10.7.0.0²,¹⁰.0⁴,⁸.0¹³,¹⁸]nonadeca-13,15,17-triene-3,9-dione)

PDB for NP0241538 (12-[3-({1-hydroxy-4-oxo-3h,6h,7h,8h,8ah-pyrrolo[1,2-a]pyrazin-3-yl}methyl)-1h-indol-5-yl]-2,8,19-triazapentacyclo[10.7.0.0²,¹⁰.0⁴,⁸.0¹³,¹⁸]nonadeca-13,15,17-triene-3,9-dione)

3D PDB for NP0241538 (12-[3-({1-hydroxy-4-oxo-3h,6h,7h,8h,8ah-pyrrolo[1,2-a]pyrazin-3-yl}methyl)-1h-indol-5-yl]-2,8,19-triazapentacyclo[10.7.0.0²,¹⁰.0⁴,⁸.0¹³,¹⁸]nonadeca-13,15,17-triene-3,9-dione)

SMILES for NP0241538 (12-[3-({1-hydroxy-4-oxo-3h,6h,7h,8h,8ah-pyrrolo[1,2-a]pyrazin-3-yl}methyl)-1h-indol-5-yl]-2,8,19-triazapentacyclo[10.7.0.0²,¹⁰.0⁴,⁸.0¹³,¹⁸]nonadeca-13,15,17-triene-3,9-dione)

INCHI for NP0241538 (12-[3-({1-hydroxy-4-oxo-3h,6h,7h,8h,8ah-pyrrolo[1,2-a]pyrazin-3-yl}methyl)-1h-indol-5-yl]-2,8,19-triazapentacyclo[10.7.0.0²,¹⁰.0⁴,⁸.0¹³,¹⁸]nonadeca-13,15,17-triene-3,9-dione)

Structure for NP0241538 (12-[3-({1-hydroxy-4-oxo-3h,6h,7h,8h,8ah-pyrrolo[1,2-a]pyrazin-3-yl}methyl)-1h-indol-5-yl]-2,8,19-triazapentacyclo[10.7.0.0²,¹⁰.0⁴,⁸.0¹³,¹⁸]nonadeca-13,15,17-triene-3,9-dione)

3D Structure for NP0241538 (12-[3-({1-hydroxy-4-oxo-3h,6h,7h,8h,8ah-pyrrolo[1,2-a]pyrazin-3-yl}methyl)-1h-indol-5-yl]-2,8,19-triazapentacyclo[10.7.0.0²,¹⁰.0⁴,⁸.0¹³,¹⁸]nonadeca-13,15,17-triene-3,9-dione)