NP-MRD: Showing NP-Card for n-[(1e)-2-(6-bromo-1h-indol-3-yl)ethenyl]-2-(1h-indol-3-yl)-2-oxoacetamide (NP0146029)

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Record Information

Version

2.0

Created at

2022-09-02 01:20:38 UTC

Updated at

2022-09-02 01:20:39 UTC

NP-MRD ID

NP0146029

Secondary Accession Numbers

None

Natural Product Identification

Common Name

n-[(1e)-2-(6-bromo-1h-indol-3-yl)ethenyl]-2-(1h-indol-3-yl)-2-oxoacetamide

Description

Coscinamide A belongs to the class of organic compounds known as indoles. Indoles are compounds containing an indole moiety, which consists of pyrrole ring fused to benzene to form 2,3-benzopyrrole. Based on a literature review very few articles have been published on Coscinamide A.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309022203202D          

 26 29  0  0  0  0            999 V2000
   -0.4752   -1.7084    0.0000 O   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
   -0.1781   -3.1062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9851   -3.2777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5371   -2.6646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3441   -2.8361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6797   -3.5898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5001   -3.5036    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6717   -2.6966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3861   -2.2841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3861   -1.4591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1006   -1.0466    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -3.6717   -1.0466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9572   -1.4591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9572   -2.2841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838   -2.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4358   -2.7631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -0.0305    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
  6 15  1  0  0  0  0
  9 15  1  0  0  0  0
  2 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 18 26  1  0  0  0  0
 21 26  1  0  0  0  0
M  END

     RDKit          3D

 40 43  0  0  0  0  0  0  0  0999 V2000
   -0.9975   -0.1293    1.1859 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1336   -0.5165   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0047   -1.0545   -0.6687 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2324   -1.1267    0.0345 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3260   -0.5172   -0.3559 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5740   -0.6244    0.4097 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7818   -1.3304    1.5756 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0650   -1.1804    1.9702 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6869   -0.3833    1.0684 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9934    0.0901    0.9864 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3009    0.8967   -0.0819 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0816    1.5554   -0.2140 Br  0  0  0  0  0  0  0  0  0  0  0  0
    6.4099    1.2577   -1.0578 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1151    0.7882   -0.9760 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7686   -0.0351    0.0987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3807   -0.4484   -0.7292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4365   -0.8543   -1.9082 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5684    0.0892   -0.0981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7528    0.5852    1.1560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0433    0.9685    1.2787 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6988    0.7326    0.1344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0311    0.9467   -0.2479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4698    0.6140   -1.5037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5787    0.0660   -2.3827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2569   -0.1409   -1.9880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7993    0.1823   -0.7447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0324   -1.3961   -1.6538 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3134   -1.7142    0.9601 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2969    0.0630   -1.2454 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0094   -1.9105    2.0772 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5047   -1.6067    2.8262 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6799   -0.1933    1.7462 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7028    1.8970   -1.8807 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3768    1.0342   -1.7044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9812    0.6604    1.9357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4514    1.3903    2.1599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7173    1.3821    0.4662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4892    0.7629   -1.8382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8301   -0.2269   -3.3887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5752   -0.5736   -2.6980 H   0  0  0  0  0  0  0  0  0  0  0  0
 12 11  1  0
 11 13  2  0
 13 14  1  0
 14 15  2  0
 15  6  1  0
  6  5  1  0
  5  4  2  0
  4  3  1  0
  3  2  1  0
  2  1  2  0
  2 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
  9 15  1  0
 26 18  1  0
 26 21  1  0
 13 33  1  0
 14 34  1  0
  5 29  1  0
  4 28  1  0
  3 27  1  0
 19 35  1  0
 20 36  1  0
 22 37  1  0
 23 38  1  0
 24 39  1  0
 25 40  1  0
  7 30  1  0
  8 31  1  0
 10 32  1  0
M  END


  Mrv1652309022203202D          

 26 29  0  0  0  0            999 V2000
   -0.4752   -1.7084    0.0000 O   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
   -0.1781   -3.1062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9851   -3.2777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5371   -2.6646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3441   -2.8361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6797   -3.5898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5001   -3.5036    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6717   -2.6966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3861   -2.2841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3861   -1.4591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1006   -1.0466    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -3.6717   -1.0466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9572   -1.4591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9572   -2.2841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838   -2.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4358   -2.7631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -0.0305    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
  6 15  1  0  0  0  0
  9 15  1  0  0  0  0
  2 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 18 26  1  0  0  0  0
 21 26  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0146029

> <DATABASE_NAME>
NP-MRD

> <SMILES>
BrC1=CC=C2C(\C=C\NC(=O)C(=O)C3=CNC4=CC=CC=C34)=CNC2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H14BrN3O2/c21-13-5-6-14-12(10-23-18(14)9-13)7-8-22-20(26)19(25)16-11-24-17-4-2-1-3-15(16)17/h1-11,23-24H,(H,22,26)/b8-7+

> <INCHI_KEY>
CNFDLPADVYGTJH-BQYQJAHWSA-N

> <FORMULA>
C20H14BrN3O2

> <MOLECULAR_WEIGHT>
408.255

> <EXACT_MASS>
407.02694

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_POLARIZABILITY>
39.64948758892811

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[(E)-2-(6-bromo-1H-indol-3-yl)ethenyl]-2-(1H-indol-3-yl)-2-oxoacetamide

> <ALOGPS_LOGP>
3.96

> <JCHEM_LOGP>
3.981310910333333

> <ALOGPS_LOGS>
-5.78

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.329096894202571

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.255785931330957

> <JCHEM_PKA_STRONGEST_BASIC>
-7.676604573181772

> <JCHEM_POLAR_SURFACE_AREA>
77.75

> <JCHEM_REFRACTIVITY>
104.23110000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.75e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[(E)-2-(6-bromo-1H-indol-3-yl)ethenyl]-2-(1H-indol-3-yl)-2-oxoacetamide

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 02-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   02-SEP-22         0                                  
HETATM    1  O   UNK     0      -0.887  -3.189   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       0.143  -4.334   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0      -0.333  -5.798   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0      -1.839  -6.118   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.869  -4.974   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.376  -5.294   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -5.002  -6.701   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0      -6.534  -6.540   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0      -6.854  -5.034   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -8.187  -4.264   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -8.187  -2.724   0.000  0.00  0.00           C+0
HETATM   12 Br   UNK     0      -9.521  -1.954   0.000  0.00  0.00          Br+0
HETATM   13  C   UNK     0      -6.854  -1.954   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -5.520  -2.724   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -5.520  -4.264   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.650  -4.013   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       2.680  -5.158   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       2.126  -2.549   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.220  -1.303   0.000  0.00  0.00           C+0
HETATM   20  N   UNK     0       2.126  -0.057   0.000  0.00  0.00           N+0
HETATM   21  C   UNK     0       3.590  -0.533   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.924   0.237   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.258  -0.533   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.258  -2.073   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.924  -2.843   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       3.590  -2.073   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   16                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   15                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   15                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14    6    9                                                  
CONECT   16    2   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   26                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   26                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   18   21                                                  
MASTER        0    0    0    0    0    0    0    0   26    0   58    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₀H₁₄BrN₃O₂

Average Mass

408.2550 Da

Monoisotopic Mass

407.02694 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

BrC1=CC=C2C(\C=C\NC(=O)C(=O)C3=CNC4=CC=CC=C34)=CNC2=C1

InChI Identifier

InChI=1S/C20H14BrN3O2/c21-13-5-6-14-12(10-23-18(14)9-13)7-8-22-20(26)19(25)16-11-24-17-4-2-1-3-15(16)17/h1-11,23-24H,(H,22,26)/b8-7+

InChI Key

CNFDLPADVYGTJH-BQYQJAHWSA-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 indoles. Indoles are compounds containing an indole moiety, which consists of pyrrole ring fused to benzene to form 2,3-benzopyrrole.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Indoles and derivatives

Sub Class

Indoles

Direct Parent

Indoles

Alternative Parents

Substituents

Indole
Aryl ketone
Aryl bromide
Aryl halide
Substituted pyrrole
Benzenoid
Pyrrole
Heteroaromatic compound
Vinylogous amide
Secondary carboxylic acid amide
Ketone
Carboxamide group
Carboxylic acid derivative
Azacycle
Hydrocarbon derivative
Organic oxide
Organooxygen compound
Organonitrogen compound
Organobromide
Organohalogen compound
Organopnictogen compound
Carbonyl group
Organic nitrogen compound
Organic oxygen 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

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

4509058

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5352103

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for n-[(1e)-2-(6-bromo-1h-indol-3-yl)ethenyl]-2-(1h-indol-3-yl)-2-oxoacetamide (NP0146029)

MOL for NP0146029 (n-[(1e)-2-(6-bromo-1h-indol-3-yl)ethenyl]-2-(1h-indol-3-yl)-2-oxoacetamide)

3D MOL for NP0146029 (n-[(1e)-2-(6-bromo-1h-indol-3-yl)ethenyl]-2-(1h-indol-3-yl)-2-oxoacetamide)

3D SDF for NP0146029 (n-[(1e)-2-(6-bromo-1h-indol-3-yl)ethenyl]-2-(1h-indol-3-yl)-2-oxoacetamide)

3D-SDF for NP0146029 (n-[(1e)-2-(6-bromo-1h-indol-3-yl)ethenyl]-2-(1h-indol-3-yl)-2-oxoacetamide)

PDB for NP0146029 (n-[(1e)-2-(6-bromo-1h-indol-3-yl)ethenyl]-2-(1h-indol-3-yl)-2-oxoacetamide)

3D PDB for NP0146029 (n-[(1e)-2-(6-bromo-1h-indol-3-yl)ethenyl]-2-(1h-indol-3-yl)-2-oxoacetamide)

SMILES for NP0146029 (n-[(1e)-2-(6-bromo-1h-indol-3-yl)ethenyl]-2-(1h-indol-3-yl)-2-oxoacetamide)

INCHI for NP0146029 (n-[(1e)-2-(6-bromo-1h-indol-3-yl)ethenyl]-2-(1h-indol-3-yl)-2-oxoacetamide)

Structure for NP0146029 (n-[(1e)-2-(6-bromo-1h-indol-3-yl)ethenyl]-2-(1h-indol-3-yl)-2-oxoacetamide)

3D Structure for NP0146029 (n-[(1e)-2-(6-bromo-1h-indol-3-yl)ethenyl]-2-(1h-indol-3-yl)-2-oxoacetamide)