NP-MRD: Showing NP-Card for (5z,13e)-9,19,20,21-tetrabromo-6-chloro-12,12-dimethyl-4,8,10,16-tetraazapentacyclo[13.7.0.0¹,⁴.0⁷,¹¹.0¹⁷,²²]docosa-5,7(11),8,13,15,17,19,21-octaen-3-one (NP0291491)

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Record Information

Version

2.0

Created at

2022-09-09 22:36:31 UTC

Updated at

2022-09-09 22:36:31 UTC

NP-MRD ID

NP0291491

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(5z,13e)-9,19,20,21-tetrabromo-6-chloro-12,12-dimethyl-4,8,10,16-tetraazapentacyclo[13.7.0.0¹,⁴.0⁷,¹¹.0¹⁷,²²]docosa-5,7(11),8,13,15,17,19,21-octaen-3-one

Description

(5E,13Z)-9,19,20,21-tetrabromo-6-chloro-12,12-dimethyl-4,8,10,16-tetraazapentacyclo[13.7.0.0¹,⁴.0⁷,¹¹.0¹⁷,²²]Docosa-5,7(11),8,13,15,17(22),18,20-octaen-3-one belongs to the class of organic compounds known as 3-alkylindoles. 3-Alkylindoles are compounds containing an indole moiety that carries an alkyl chain at the 3-position. Based on a literature review very few articles have been published on (5E,13Z)-9,19,20,21-tetrabromo-6-chloro-12,12-dimethyl-4,8,10,16-tetraazapentacyclo[13.7.0.0¹,⁴.0⁷,¹¹.0¹⁷,²²]Docosa-5,7(11),8,13,15,17(22),18,20-octaen-3-one.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309102200362D          

 30 34  0  0  0  0            999 V2000
    2.5671   -0.7007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6318    0.1217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3941   -0.1938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880   -0.0805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8398   -0.0846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0226   -0.0602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2857   -0.7286    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1887   -0.5466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4767   -0.9633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2402   -0.5550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9523   -0.9717    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.2451    0.2700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9620    0.6782    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.6696    0.5710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2074    1.4698    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.1838    0.2784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3819    0.6953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3765    1.0846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0448    1.8402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3458    2.6083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7207    1.5072    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4640    1.9707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3184    2.0273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5090    2.8300    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.0551    1.5933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7859    1.9762    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3758    1.3995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1891    1.5378    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    4.0097    0.6602    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1934    0.7800    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
  2  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
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
  8 16  1  0  0  0  0
 16 17  1  0  0  0  0
  6 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 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
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 25 30  2  0  0  0  0
  2 30  1  0  0  0  0
M  END

     RDKit          3D

 43 47  0  0  0  0  0  0  0  0999 V2000
   -1.3630    1.3890    0.9577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2381    0.8426   -0.0961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4045    1.8871   -0.1428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7252    0.8532   -1.4775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5171    0.7751   -1.9438 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7390    0.6447   -1.2102 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5045    1.7335   -1.0038 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6522    1.4388   -0.3051 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7038    2.2857    0.1336 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7380    1.7293    0.8393 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1688    2.8709    1.4383 Br  0  0  0  0  0  0  0  0  0  0  0  0
    4.7714    0.3840    1.1241 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2281   -0.3641    2.1117 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.7222   -0.3988    0.6738 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7248   -2.2472    1.0440 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.6596    0.1202   -0.0415 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4175   -0.5003   -0.6551 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8475   -1.5221   -1.7104 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3443   -2.5142   -0.8306 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3868   -3.7970   -0.9479 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8478   -1.5195    0.1056 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1499   -1.5700    1.3560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0905   -1.5213    1.7336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3244   -1.6336    3.5321 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.3499   -1.4693    0.9859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2924   -2.4867    0.9445 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3074   -2.1439    0.1794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8268   -3.2484   -0.1558 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -4.0371   -0.9163   -0.2768 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8461   -0.4991    0.2113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4128    2.5233    0.8994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3108    1.1669    0.9526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7518    1.1930    1.9985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9039    1.9195    0.8318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9147    2.8524   -0.3139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0946    1.6390   -0.9517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5273    0.9267   -2.2921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4289    0.8627   -3.0975 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6748    3.3368   -0.0906 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9277   -1.4935   -1.9548 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2814   -1.3686   -2.6754 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8845   -1.7526    2.2404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7069   -0.4084   -0.9230 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 14 16  2  0
 16 17  1  0
 17 18  1  6
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 23 25  1  0
 25 30  2  0
 30 29  1  0
 29 27  1  0
 27 28  1  0
 27 26  2  0
 30  2  1  0
 17  6  1  0
 21 17  1  0
 26 25  1  0
 16  8  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  3 34  1  0
  3 35  1  0
  3 36  1  0
  4 37  1  0
  5 38  1  0
  9 39  1  0
 18 40  1  0
 18 41  1  0
 22 42  1  0
 29 43  1  0
M  END


  Mrv1652309102200362D          

 30 34  0  0  0  0            999 V2000
    2.5671   -0.7007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6318    0.1217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3941   -0.1938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880   -0.0805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8398   -0.0846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0226   -0.0602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2857   -0.7286    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1887   -0.5466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4767   -0.9633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2402   -0.5550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9523   -0.9717    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.2451    0.2700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9620    0.6782    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.6696    0.5710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2074    1.4698    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.1838    0.2784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3819    0.6953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3765    1.0846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0448    1.8402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3458    2.6083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7207    1.5072    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4640    1.9707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3184    2.0273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5090    2.8300    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.0551    1.5933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7859    1.9762    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3758    1.3995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1891    1.5378    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    4.0097    0.6602    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1934    0.7800    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
  2  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
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
  8 16  1  0  0  0  0
 16 17  1  0  0  0  0
  6 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 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
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 25 30  2  0  0  0  0
  2 30  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0291491

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1(C)C=CC2=NC3=CC(Br)=C(Br)C(Br)=C3C22CC(=O)N2\C=C(Cl)/C2=C1NC(Br)=N2

> <INCHI_IDENTIFIER>
InChI=1S/C20H13Br4ClN4O/c1-19(2)4-3-11-20(13-10(26-11)5-8(21)14(22)15(13)23)6-12(30)29(20)7-9(25)16-17(19)28-18(24)27-16/h3-5,7H,6H2,1-2H3,(H,27,28)/b4-3-,9-7+

> <INCHI_KEY>
YINYCEBRSUOYPR-GAWLIRPZSA-N

> <FORMULA>
C20H13Br4ClN4O

> <MOLECULAR_WEIGHT>
680.42

> <EXACT_MASS>
675.751141

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_POLARIZABILITY>
51.674399486204585

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(5Z,13E)-9,19,20,21-tetrabromo-6-chloro-12,12-dimethyl-4,8,10,16-tetraazapentacyclo[13.7.0.0^{1,4}.0^{7,11}.0^{17,22}]docosa-5,7(11),8,13,15,17,19,21-octaen-3-one

> <JCHEM_LOGP>
6.518618404666667

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.924778983632688

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.741248085928776

> <JCHEM_PKA_STRONGEST_BASIC>
3.076790023671002

> <JCHEM_POLAR_SURFACE_AREA>
61.35

> <JCHEM_REFRACTIVITY>
134.15879999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(5Z,13E)-9,19,20,21-tetrabromo-6-chloro-12,12-dimethyl-4,8,10,16-tetraazapentacyclo[13.7.0.0^{1,4}.0^{7,11}.0^{17,22}]docosa-5,7(11),8,13,15,17,19,21-octaen-3-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 10-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-SEP-22         0                                  
HETATM    1  C   UNK     0       4.792  -1.308   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.913   0.227   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.336  -0.362   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.338  -0.150   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.568  -0.158   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.042  -0.112   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0       0.533  -1.360   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0       2.219  -1.020   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.890  -1.798   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.448  -1.036   0.000  0.00  0.00           C+0
HETATM   11 Br   UNK     0      -1.778  -1.814   0.000  0.00  0.00          Br+0
HETATM   12  C   UNK     0      -0.458   0.504   0.000  0.00  0.00           C+0
HETATM   13 Br   UNK     0      -1.796   1.266   0.000  0.00  0.00          Br+0
HETATM   14  C   UNK     0       1.250   1.066   0.000  0.00  0.00           C+0
HETATM   15 Br   UNK     0       0.387   2.744   0.000  0.00  0.00          Br+0
HETATM   16  C   UNK     0       2.210   0.520   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.713   1.298   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.703   2.025   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.084   3.435   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -0.645   4.869   0.000  0.00  0.00           O+0
HETATM   21  N   UNK     0       1.345   2.813   0.000  0.00  0.00           N+0
HETATM   22  C   UNK     0       2.733   3.679   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.328   3.784   0.000  0.00  0.00           C+0
HETATM   24 Cl   UNK     0       4.684   5.283   0.000  0.00  0.00          Cl+0
HETATM   25  C   UNK     0       5.703   2.974   0.000  0.00  0.00           C+0
HETATM   26  N   UNK     0       7.067   3.689   0.000  0.00  0.00           N+0
HETATM   27  C   UNK     0       8.168   2.612   0.000  0.00  0.00           C+0
HETATM   28 Br   UNK     0       9.686   2.871   0.000  0.00  0.00          Br+0
HETATM   29  N   UNK     0       7.485   1.232   0.000  0.00  0.00           N+0
HETATM   30  C   UNK     0       5.961   1.456   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4   30                                             
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   17                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   16                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14    8   17                                                  
CONECT   17   16    6   18   21                                             
CONECT   18   17   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   17   22                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   30                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30                                                       
CONECT   30   29   25    2                                                  
MASTER        0    0    0    0    0    0    0    0   30    0   68    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₀H₁₃Br₄ClN₄O

Average Mass

680.4200 Da

Monoisotopic Mass

675.75114 Da

IUPAC Name

(5Z,13E)-9,19,20,21-tetrabromo-6-chloro-12,12-dimethyl-4,8,10,16-tetraazapentacyclo[13.7.0.0^{1,4}.0^{7,11}.0^{17,22}]docosa-5,7(11),8,13,15,17,19,21-octaen-3-one

Traditional Name

(5Z,13E)-9,19,20,21-tetrabromo-6-chloro-12,12-dimethyl-4,8,10,16-tetraazapentacyclo[13.7.0.0^{1,4}.0^{7,11}.0^{17,22}]docosa-5,7(11),8,13,15,17,19,21-octaen-3-one

CAS Registry Number

Not Available

SMILES

CC1(C)C=CC2=NC3=CC(Br)=C(Br)C(Br)=C3C22CC(=O)N2\C=C(Cl)/C2=C1NC(Br)=N2

InChI Identifier

InChI=1S/C20H13Br4ClN4O/c1-19(2)4-3-11-20(13-10(26-11)5-8(21)14(22)15(13)23)6-12(30)29(20)7-9(25)16-17(19)28-18(24)27-16/h3-5,7H,6H2,1-2H3,(H,27,28)/b4-3-,9-7+

InChI Key

YINYCEBRSUOYPR-GAWLIRPZSA-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 3-alkylindoles. 3-Alkylindoles are compounds containing an indole moiety that carries an alkyl chain at the 3-position.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Indoles and derivatives

Sub Class

Indoles

Direct Parent

3-alkylindoles

Alternative Parents

Substituents

3-alkylindole
Aryl bromide
Aryl halide
Benzenoid
Azole
Heteroaromatic compound
Beta-lactam
Imidazole
Tertiary carboxylic acid amide
Azetidine
Carboxamide group
Ketimine
Lactam
Azacycle
Chloroalkene
Carboxylic acid derivative
Haloalkene
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Vinyl halide
Vinyl chloride
Hydrocarbon derivative
Imine
Organic oxide
Organic oxygen compound
Organohalogen compound
Organobromide
Organochloride
Organonitrogen compound
Organooxygen compound
Carbonyl group
Organic nitrogen 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	6.52	ChemAxon
pKa (Strongest Acidic)	9.74	ChemAxon
pKa (Strongest Basic)	3.08	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	61.35 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	134.16 m³·mol⁻¹	ChemAxon
Polarizability	51.67 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	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

4762316

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5955671

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (5z,13e)-9,19,20,21-tetrabromo-6-chloro-12,12-dimethyl-4,8,10,16-tetraazapentacyclo[13.7.0.0¹,⁴.0⁷,¹¹.0¹⁷,²²]docosa-5,7(11),8,13,15,17,19,21-octaen-3-one (NP0291491)

MOL for NP0291491 ((5z,13e)-9,19,20,21-tetrabromo-6-chloro-12,12-dimethyl-4,8,10,16-tetraazapentacyclo[13.7.0.0¹,⁴.0⁷,¹¹.0¹⁷,²²]docosa-5,7(11),8,13,15,17,19,21-octaen-3-one)

3D MOL for NP0291491 ((5z,13e)-9,19,20,21-tetrabromo-6-chloro-12,12-dimethyl-4,8,10,16-tetraazapentacyclo[13.7.0.0¹,⁴.0⁷,¹¹.0¹⁷,²²]docosa-5,7(11),8,13,15,17,19,21-octaen-3-one)

3D SDF for NP0291491 ((5z,13e)-9,19,20,21-tetrabromo-6-chloro-12,12-dimethyl-4,8,10,16-tetraazapentacyclo[13.7.0.0¹,⁴.0⁷,¹¹.0¹⁷,²²]docosa-5,7(11),8,13,15,17,19,21-octaen-3-one)

3D-SDF for NP0291491 ((5z,13e)-9,19,20,21-tetrabromo-6-chloro-12,12-dimethyl-4,8,10,16-tetraazapentacyclo[13.7.0.0¹,⁴.0⁷,¹¹.0¹⁷,²²]docosa-5,7(11),8,13,15,17,19,21-octaen-3-one)

PDB for NP0291491 ((5z,13e)-9,19,20,21-tetrabromo-6-chloro-12,12-dimethyl-4,8,10,16-tetraazapentacyclo[13.7.0.0¹,⁴.0⁷,¹¹.0¹⁷,²²]docosa-5,7(11),8,13,15,17,19,21-octaen-3-one)

3D PDB for NP0291491 ((5z,13e)-9,19,20,21-tetrabromo-6-chloro-12,12-dimethyl-4,8,10,16-tetraazapentacyclo[13.7.0.0¹,⁴.0⁷,¹¹.0¹⁷,²²]docosa-5,7(11),8,13,15,17,19,21-octaen-3-one)

SMILES for NP0291491 ((5z,13e)-9,19,20,21-tetrabromo-6-chloro-12,12-dimethyl-4,8,10,16-tetraazapentacyclo[13.7.0.0¹,⁴.0⁷,¹¹.0¹⁷,²²]docosa-5,7(11),8,13,15,17,19,21-octaen-3-one)

INCHI for NP0291491 ((5z,13e)-9,19,20,21-tetrabromo-6-chloro-12,12-dimethyl-4,8,10,16-tetraazapentacyclo[13.7.0.0¹,⁴.0⁷,¹¹.0¹⁷,²²]docosa-5,7(11),8,13,15,17,19,21-octaen-3-one)

Structure for NP0291491 ((5z,13e)-9,19,20,21-tetrabromo-6-chloro-12,12-dimethyl-4,8,10,16-tetraazapentacyclo[13.7.0.0¹,⁴.0⁷,¹¹.0¹⁷,²²]docosa-5,7(11),8,13,15,17,19,21-octaen-3-one)

3D Structure for NP0291491 ((5z,13e)-9,19,20,21-tetrabromo-6-chloro-12,12-dimethyl-4,8,10,16-tetraazapentacyclo[13.7.0.0¹,⁴.0⁷,¹¹.0¹⁷,²²]docosa-5,7(11),8,13,15,17,19,21-octaen-3-one)