NP-MRD: Showing NP-Card for 6,7-dibromo-3-[(2s,5r)-5-(6-bromo-1h-indol-3-yl)-4-methylpiperazin-2-yl]-1h-indol-4-ol (NP0270671)

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Record Information

Version

2.0

Created at

2022-09-08 16:42:03 UTC

Updated at

2022-09-08 16:42:04 UTC

NP-MRD ID

NP0270671

Secondary Accession Numbers

None

Natural Product Identification

Common Name

6,7-dibromo-3-[(2s,5r)-5-(6-bromo-1h-indol-3-yl)-4-methylpiperazin-2-yl]-1h-indol-4-ol

Description

CHEMBL302882 belongs to the class of organic compounds known as hydroxyindoles. These are organic compounds containing an indole moiety that carries a hydroxyl group. Based on a literature review very few articles have been published on CHEMBL302882.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309082218422D          

 29 33  0  0  1  0            999 V2000
    2.2428   -2.5916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4358   -2.7631    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1809   -3.5477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3739   -3.7192    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1190   -4.5039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6039   -5.1713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1190   -5.8387    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6657   -5.5838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3801   -5.9963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3801   -6.8213    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -2.0946   -5.5838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8091   -5.9963    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -2.0946   -4.7588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3801   -4.3463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3801   -3.5213    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6657   -4.7588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1781   -3.1062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0768   -2.3215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838   -2.1500    0.0000 C   0  0  1  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
    4.0668    0.1271    0.0000 Br  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  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  6  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
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
  5 16  1  0  0  0  0
  8 16  1  0  0  0  0
  4 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
  2 19  1  0  0  0  0
 19 20  1  1  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 20 29  1  0  0  0  0
 23 29  1  0  0  0  0
M  END

     RDKit          3D

 48 52  0  0  0  0  0  0  0  0999 V2000
   -1.1783   -0.8181   -2.0719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9427    0.1422   -0.9947 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1984    0.8633   -1.3093 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2533    0.9746   -0.2714 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4288    0.0855   -0.6345 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4995   -1.0096   -1.4477 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7441   -1.5295   -1.4288 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5112   -0.8010   -0.6172 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8215   -0.8298   -0.2124 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9508   -2.2190   -0.8759 Br  0  0  0  0  0  0  0  0  0  0  0  0
    6.3306    0.1205    0.6618 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1790   -0.0188    1.1631 Br  0  0  0  0  0  0  0  0  0  0  0  0
    5.5355    1.1356    1.1680 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2202    1.1789    0.7771 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4039    2.1869    1.2594 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7169    0.2314   -0.0959 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8738    0.5806    1.0183 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4556    0.2997    1.3750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2003   -0.3466    0.2798 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5704   -0.7896    0.5588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9620   -2.0621    0.9022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3349   -2.1051    0.8969 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7702   -0.8470    0.5470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0594   -0.3047    0.4474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1826    1.0229    0.1409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8898    1.8507    0.0237 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -5.0606    1.8827   -0.0830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8167    1.3170    0.0231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7142   -0.0326    0.3369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6867   -0.3756   -2.9690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2251   -0.9677   -2.3270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6194   -1.7793   -1.8778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0596    1.9119   -1.7376 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6764    0.4219   -2.2838 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6985    2.0340   -0.2915 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7018   -1.4079   -2.0357 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0669   -2.3627   -1.9529 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9897    1.8338    1.8406 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6951    2.9049    1.8768 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6043    0.1905    1.6186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9013    1.2915    1.6810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4033   -0.4005    2.2645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6277   -1.4167    0.2420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3787   -2.9554    1.1591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9637   -2.9199    1.1047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9163   -0.9667    0.6309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2505    2.9165   -0.3038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9300    1.8886   -0.1220 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 25 27  2  0
 27 28  1  0
 28 29  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 11 13  2  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
 19  2  1  0
 29 20  1  0
 16  5  1  0
 29 23  1  0
 16  8  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  3 33  1  0
  3 34  1  0
  4 35  1  1
 17 40  1  0
 18 41  1  0
 18 42  1  0
 19 43  1  6
 21 44  1  0
 22 45  1  0
 24 46  1  0
 27 47  1  0
 28 48  1  0
  6 36  1  0
  7 37  1  0
 13 38  1  0
 15 39  1  0
M  END


  Mrv1652309082218422D          

 29 33  0  0  1  0            999 V2000
    2.2428   -2.5916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4358   -2.7631    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1809   -3.5477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3739   -3.7192    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1190   -4.5039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6039   -5.1713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1190   -5.8387    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6657   -5.5838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3801   -5.9963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3801   -6.8213    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -2.0946   -5.5838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8091   -5.9963    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -2.0946   -4.7588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3801   -4.3463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3801   -3.5213    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6657   -4.7588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1781   -3.1062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0768   -2.3215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838   -2.1500    0.0000 C   0  0  1  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
    4.0668    0.1271    0.0000 Br  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  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  6  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
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
  5 16  1  0  0  0  0
  8 16  1  0  0  0  0
  4 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
  2 19  1  0  0  0  0
 19 20  1  1  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 20 29  1  0  0  0  0
 23 29  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0270671

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CN1C[C@@H](NC[C@H]1C1=CNC2=CC(Br)=CC=C12)C1=CNC2=C(Br)C(Br)=CC(O)=C12

> <INCHI_IDENTIFIER>
InChI=1S/C21H19Br3N4O/c1-28-9-16(13-7-27-21-19(13)18(29)5-14(23)20(21)24)26-8-17(28)12-6-25-15-4-10(22)2-3-11(12)15/h2-7,16-17,25-27,29H,8-9H2,1H3/t16-,17+/m1/s1

> <INCHI_KEY>
AUJKXAIGSXKZBR-SJORKVTESA-N

> <FORMULA>
C21H19Br3N4O

> <MOLECULAR_WEIGHT>
583.122

> <EXACT_MASS>
579.9109

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_POLARIZABILITY>
50.50797988453024

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6,7-dibromo-3-[(2S,5R)-5-(6-bromo-1H-indol-3-yl)-4-methylpiperazin-2-yl]-1H-indol-4-ol

> <JCHEM_LOGP>
4.3247847058660716

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
15.574454949042213

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.340641130126237

> <JCHEM_PKA_STRONGEST_BASIC>
8.875781053396313

> <JCHEM_POLAR_SURFACE_AREA>
67.08000000000001

> <JCHEM_REFRACTIVITY>
126.33139999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
6,7-dibromo-3-[(2S,5R)-5-(6-bromo-1H-indol-3-yl)-4-methylpiperazin-2-yl]-1H-indol-4-ol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 08-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   08-SEP-22         0                                  
HETATM    1  C   UNK     0       4.187  -4.838   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0       2.680  -5.158   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0       2.204  -6.622   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.698  -6.943   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.222  -8.407   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.127  -9.653   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0       0.222 -10.899   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0      -1.243 -10.423   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.576 -11.193   0.000  0.00  0.00           C+0
HETATM   10 Br   UNK     0      -2.576 -12.733   0.000  0.00  0.00          Br+0
HETATM   11  C   UNK     0      -3.910 -10.423   0.000  0.00  0.00           C+0
HETATM   12 Br   UNK     0      -5.244 -11.193   0.000  0.00  0.00          Br+0
HETATM   13  C   UNK     0      -3.910  -8.883   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.576  -8.113   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -2.576  -6.573   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      -1.243  -8.883   0.000  0.00  0.00           C+0
HETATM   17  N   UNK     0      -0.333  -5.798   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0       0.143  -4.334   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.650  -4.013   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.126  -2.549   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.220  -1.303   0.000  0.00  0.00           C+0
HETATM   22  N   UNK     0       2.126  -0.057   0.000  0.00  0.00           N+0
HETATM   23  C   UNK     0       3.590  -0.533   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.924   0.237   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.258  -0.533   0.000  0.00  0.00           C+0
HETATM   26 Br   UNK     0       7.591   0.237   0.000  0.00  0.00          Br+0
HETATM   27  C   UNK     0       6.258  -2.073   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.924  -2.843   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       3.590  -2.073   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   19                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   17                                                  
CONECT    5    4    6   16                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   16                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14    5    8                                                  
CONECT   17    4   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18    2   20                                                  
CONECT   20   19   21   29                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   29                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   20   23                                                  
MASTER        0    0    0    0    0    0    0    0   29    0   66    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₁H₁₉Br₃N₄O

Average Mass

583.1220 Da

Monoisotopic Mass

579.91090 Da

IUPAC Name

6,7-dibromo-3-[(2S,5R)-5-(6-bromo-1H-indol-3-yl)-4-methylpiperazin-2-yl]-1H-indol-4-ol

Traditional Name

6,7-dibromo-3-[(2S,5R)-5-(6-bromo-1H-indol-3-yl)-4-methylpiperazin-2-yl]-1H-indol-4-ol

CAS Registry Number

Not Available

SMILES

CN1C[C@@H](NC[C@H]1C1=CNC2=CC(Br)=CC=C12)C1=CNC2=C(Br)C(Br)=CC(O)=C12

InChI Identifier

InChI=1S/C21H19Br3N4O/c1-28-9-16(13-7-27-21-19(13)18(29)5-14(23)20(21)24)26-8-17(28)12-6-25-15-4-10(22)2-3-11(12)15/h2-7,16-17,25-27,29H,8-9H2,1H3/t16-,17+/m1/s1

InChI Key

AUJKXAIGSXKZBR-SJORKVTESA-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 hydroxyindoles. These are organic compounds containing an indole moiety that carries a hydroxyl group.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Indoles and derivatives

Sub Class

Hydroxyindoles

Direct Parent

Hydroxyindoles

Alternative Parents

Substituents

Hydroxyindole
3-alkylindole
Indole
4-halophenol
3-halophenol
3-bromophenol
4-bromophenol
1-hydroxy-2-unsubstituted benzenoid
Aralkylamine
Phenol
N-alkylpiperazine
N-methylpiperazine
Aryl bromide
Aryl halide
1,4-diazinane
Benzenoid
Piperazine
Substituted pyrrole
Heteroaromatic compound
Pyrrole
Tertiary amine
Tertiary aliphatic amine
Azacycle
Secondary aliphatic amine
Secondary amine
Organooxygen compound
Organonitrogen compound
Organobromide
Organohalogen compound
Hydrocarbon derivative
Organic oxygen compound
Organic nitrogen compound
Amine
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	4.32	ChemAxon
pKa (Strongest Acidic)	7.34	ChemAxon
pKa (Strongest Basic)	8.88	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	67.08 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	126.33 m³·mol⁻¹	ChemAxon
Polarizability	50.51 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

8113873

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

9938248

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 6,7-dibromo-3-[(2s,5r)-5-(6-bromo-1h-indol-3-yl)-4-methylpiperazin-2-yl]-1h-indol-4-ol (NP0270671)

MOL for NP0270671 (6,7-dibromo-3-[(2s,5r)-5-(6-bromo-1h-indol-3-yl)-4-methylpiperazin-2-yl]-1h-indol-4-ol)

3D MOL for NP0270671 (6,7-dibromo-3-[(2s,5r)-5-(6-bromo-1h-indol-3-yl)-4-methylpiperazin-2-yl]-1h-indol-4-ol)

3D SDF for NP0270671 (6,7-dibromo-3-[(2s,5r)-5-(6-bromo-1h-indol-3-yl)-4-methylpiperazin-2-yl]-1h-indol-4-ol)

3D-SDF for NP0270671 (6,7-dibromo-3-[(2s,5r)-5-(6-bromo-1h-indol-3-yl)-4-methylpiperazin-2-yl]-1h-indol-4-ol)

PDB for NP0270671 (6,7-dibromo-3-[(2s,5r)-5-(6-bromo-1h-indol-3-yl)-4-methylpiperazin-2-yl]-1h-indol-4-ol)

3D PDB for NP0270671 (6,7-dibromo-3-[(2s,5r)-5-(6-bromo-1h-indol-3-yl)-4-methylpiperazin-2-yl]-1h-indol-4-ol)

SMILES for NP0270671 (6,7-dibromo-3-[(2s,5r)-5-(6-bromo-1h-indol-3-yl)-4-methylpiperazin-2-yl]-1h-indol-4-ol)

INCHI for NP0270671 (6,7-dibromo-3-[(2s,5r)-5-(6-bromo-1h-indol-3-yl)-4-methylpiperazin-2-yl]-1h-indol-4-ol)

Structure for NP0270671 (6,7-dibromo-3-[(2s,5r)-5-(6-bromo-1h-indol-3-yl)-4-methylpiperazin-2-yl]-1h-indol-4-ol)

3D Structure for NP0270671 (6,7-dibromo-3-[(2s,5r)-5-(6-bromo-1h-indol-3-yl)-4-methylpiperazin-2-yl]-1h-indol-4-ol)