NP-MRD: Showing NP-Card for 3-(6-chloro-1h-indol-3-yl)-2-{[(3-chloro-6-hydroxy-2-methylphenyl)(hydroxy)methylidene]amino}propanoic acid (NP0193688)

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Record Information

Version

2.0

Created at

2022-09-04 11:12:41 UTC

Updated at

2022-09-04 11:12:42 UTC

NP-MRD ID

NP0193688

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3-(6-chloro-1h-indol-3-yl)-2-{[(3-chloro-6-hydroxy-2-methylphenyl)(hydroxy)methylidene]amino}propanoic acid

Description

3-(6-Chloro-1H-indol-3-yl)-2-{[(3-chloro-6-hydroxy-2-methylphenyl)(hydroxy)methylidene]amino}propanoic acid belongs to the class of organic compounds known as n-acyl-alpha amino acids. N-acyl-alpha amino acids are compounds containing an alpha amino acid which bears an acyl group at its terminal nitrogen atom. Based on a literature review very few articles have been published on 3-(6-chloro-1H-indol-3-yl)-2-{[(3-chloro-6-hydroxy-2-methylphenyl)(hydroxy)methylidene]amino}propanoic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309042213122D          

 27 29  0  0  0  0            999 V2000
    0.1190   -4.5039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6880   -4.6754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9429   -5.4600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3909   -6.0731    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.7499   -5.6315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3020   -5.0184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0470   -4.2338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5990   -3.6207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2400   -4.0623    0.0000 C   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 O   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  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
    4.0668    0.1271    0.0000 Cl  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
   -0.4752   -1.7084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2203   -0.9238    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2822   -1.8800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3  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
  7  9  2  0  0  0  0
  2  9  1  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  4  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 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
 20 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 15 24  1  0  0  0  0
 18 24  1  0  0  0  0
 13 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
M  END

     RDKit          3D

 43 45  0  0  0  0  0  0  0  0999 V2000
   -3.7340   -1.5676    1.2587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6381   -0.1049    1.0056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6316    0.6808    1.5685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9294   -0.0237    2.5314 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.5897    2.0401    1.3590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5807    2.5729    0.6101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5633    1.7870    0.0310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6055    2.4282   -0.6998 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6184    0.4189    0.2509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5965   -0.4583   -0.3134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6780   -1.8435   -0.0686 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6226   -0.0866   -1.0167 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3562   -0.9935   -1.5475 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4832   -0.2459   -2.2269 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1413    0.6356   -1.2464 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0470    2.0002   -1.0837 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8383    2.3405   -0.0539 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4521    1.2608    0.4714 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3449    1.0706    1.5152 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8365   -0.1783    1.8567 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9725   -0.3984    3.1901 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.4022   -1.2539    1.1107 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5121   -1.0735    0.0685 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0240    0.1800   -0.2678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2666   -1.9846   -2.4881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5045   -1.9129   -2.6933 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4527   -2.9635   -3.1322 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6522   -1.7990    1.8726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8965   -2.1535    0.3302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8723   -1.8957    1.8698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3812    2.6321    1.8124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5530    3.6396    0.4492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8455    2.0879   -1.1686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8845   -2.2990    0.3912 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7752   -1.6091   -0.7203 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2465   -1.0092   -2.5432 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1682    0.2621   -3.1411 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4227    2.6282   -1.7139 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9779    3.3155    0.3135 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6689    1.9252    2.0809 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7827   -2.2475    1.3694 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1655   -1.9039   -0.5229 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5735   -3.8999   -2.7616 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 20 22  2  0
 22 23  1  0
 23 24  2  0
 13 25  1  0
 25 27  1  0
 25 26  2  0
  9  2  1  0
 24 15  1  0
 24 18  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  5 31  1  0
  6 32  1  0
  8 33  1  0
 11 34  1  0
 13 35  1  1
 14 36  1  0
 14 37  1  0
 16 38  1  0
 17 39  1  0
 19 40  1  0
 22 41  1  0
 23 42  1  0
 27 43  1  0
M  END


  Mrv1652309042213122D          

 27 29  0  0  0  0            999 V2000
    0.1190   -4.5039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6880   -4.6754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9429   -5.4600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3909   -6.0731    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.7499   -5.6315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3020   -5.0184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0470   -4.2338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5990   -3.6207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2400   -4.0623    0.0000 C   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 O   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  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
    4.0668    0.1271    0.0000 Cl  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
   -0.4752   -1.7084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2203   -0.9238    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2822   -1.8800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3  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
  7  9  2  0  0  0  0
  2  9  1  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  4  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 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
 20 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 15 24  1  0  0  0  0
 18 24  1  0  0  0  0
 13 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0193688

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1=C(Cl)C=CC(O)=C1C(O)=NC(CC1=CNC2=CC(Cl)=CC=C12)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C19H16Cl2N2O4/c1-9-13(21)4-5-16(24)17(9)18(25)23-15(19(26)27)6-10-8-22-14-7-11(20)2-3-12(10)14/h2-5,7-8,15,22,24H,6H2,1H3,(H,23,25)(H,26,27)

> <INCHI_KEY>
BKHFTNHFLNCCGT-UHFFFAOYSA-N

> <FORMULA>
C19H16Cl2N2O4

> <MOLECULAR_WEIGHT>
407.25

> <EXACT_MASS>
406.0487124

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_POLARIZABILITY>
38.9504380683028

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-(6-chloro-1H-indol-3-yl)-2-{[(3-chloro-6-hydroxy-2-methylphenyl)(hydroxy)methylidene]amino}propanoic acid

> <JCHEM_LOGP>
5.736947634666667

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
7.118761128484983

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.7409970017168983

> <JCHEM_PKA_STRONGEST_BASIC>
0.26318284954953286

> <JCHEM_POLAR_SURFACE_AREA>
105.91000000000001

> <JCHEM_REFRACTIVITY>
103.4705

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
3-(6-chloro-1H-indol-3-yl)-2-{[(3-chloro-6-hydroxy-2-methylphenyl)(hydroxy)methylidene]amino}propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 04-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-22         0                                  
HETATM    1  C   UNK     0       0.222  -8.407   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.284  -8.727   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.760 -10.192   0.000  0.00  0.00           C+0
HETATM    4 Cl   UNK     0      -0.730 -11.336   0.000  0.00  0.00          Cl+0
HETATM    5  C   UNK     0      -3.267 -10.512   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.297  -9.368   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.821  -7.903   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -4.852  -6.759   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -2.315  -7.583   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.839  -6.118   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -2.869  -4.974   0.000  0.00  0.00           O+0
HETATM   12  N   UNK     0      -0.333  -5.798   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0       0.143  -4.334   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.650  -4.013   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.126  -2.549   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.220  -1.303   0.000  0.00  0.00           C+0
HETATM   17  N   UNK     0       2.126  -0.057   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0       3.590  -0.533   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.924   0.237   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.258  -0.533   0.000  0.00  0.00           C+0
HETATM   21 Cl   UNK     0       7.591   0.237   0.000  0.00  0.00          Cl+0
HETATM   22  C   UNK     0       6.258  -2.073   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.924  -2.843   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.590  -2.073   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.887  -3.189   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -0.411  -1.724   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      -2.393  -3.509   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    9                                                  
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7    2   10                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14   25                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   24                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   24                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   15   18                                                  
CONECT   25   13   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25                                                            
MASTER        0    0    0    0    0    0    0    0   27    0   58    0
END

View in JSmol

Synonyms

Value	Source
3-(6-Chloro-1H-indol-3-yl)-2-{[(3-chloro-6-hydroxy-2-methylphenyl)(hydroxy)methylidene]amino}propanoate	Generator

Chemical Formula

C₁₉H₁₆Cl₂N₂O₄

Average Mass

407.2500 Da

Monoisotopic Mass

406.04871 Da

IUPAC Name

3-(6-chloro-1H-indol-3-yl)-2-{[(3-chloro-6-hydroxy-2-methylphenyl)(hydroxy)methylidene]amino}propanoic acid

Traditional Name

3-(6-chloro-1H-indol-3-yl)-2-{[(3-chloro-6-hydroxy-2-methylphenyl)(hydroxy)methylidene]amino}propanoic acid

CAS Registry Number

Not Available

SMILES

CC1=C(Cl)C=CC(O)=C1C(O)=NC(CC1=CNC2=CC(Cl)=CC=C12)C(O)=O

InChI Identifier

InChI=1S/C19H16Cl2N2O4/c1-9-13(21)4-5-16(24)17(9)18(25)23-15(19(26)27)6-10-8-22-14-7-11(20)2-3-12(10)14/h2-5,7-8,15,22,24H,6H2,1H3,(H,23,25)(H,26,27)

InChI Key

BKHFTNHFLNCCGT-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 n-acyl-alpha amino acids. N-acyl-alpha amino acids are compounds containing an alpha amino acid which bears an acyl group at its terminal nitrogen atom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

N-acyl-alpha amino acids

Alternative Parents

Substituents

N-acyl-alpha-amino acid
3-alkylindole
Indole or derivatives
Indole
4-chlorophenol
M-cresol
4-halophenol
1-hydroxy-2-unsubstituted benzenoid
Toluene
Phenol
Halobenzene
Chlorobenzene
Benzenoid
Substituted pyrrole
Monocyclic benzene moiety
Aryl halide
Aryl chloride
Heteroaromatic compound
Pyrrole
Azacycle
Organoheterocyclic compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Monocarboxylic acid or derivatives
Carboxylic acid
Carboximidic acid derivative
Carboximidic acid
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Organochloride
Organohalogen compound
Carbonyl group
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	5.74	ChemAxon
pKa (Strongest Acidic)	3.74	ChemAxon
pKa (Strongest Basic)	0.26	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	105.91 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	103.47 m³·mol⁻¹	ChemAxon
Polarizability	38.95 Å³	ChemAxon
Number of Rings	3	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

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

162816553

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 3-(6-chloro-1h-indol-3-yl)-2-{[(3-chloro-6-hydroxy-2-methylphenyl)(hydroxy)methylidene]amino}propanoic acid (NP0193688)

MOL for NP0193688 (3-(6-chloro-1h-indol-3-yl)-2-{[(3-chloro-6-hydroxy-2-methylphenyl)(hydroxy)methylidene]amino}propanoic acid)

3D MOL for NP0193688 (3-(6-chloro-1h-indol-3-yl)-2-{[(3-chloro-6-hydroxy-2-methylphenyl)(hydroxy)methylidene]amino}propanoic acid)

3D SDF for NP0193688 (3-(6-chloro-1h-indol-3-yl)-2-{[(3-chloro-6-hydroxy-2-methylphenyl)(hydroxy)methylidene]amino}propanoic acid)

3D-SDF for NP0193688 (3-(6-chloro-1h-indol-3-yl)-2-{[(3-chloro-6-hydroxy-2-methylphenyl)(hydroxy)methylidene]amino}propanoic acid)

PDB for NP0193688 (3-(6-chloro-1h-indol-3-yl)-2-{[(3-chloro-6-hydroxy-2-methylphenyl)(hydroxy)methylidene]amino}propanoic acid)

3D PDB for NP0193688 (3-(6-chloro-1h-indol-3-yl)-2-{[(3-chloro-6-hydroxy-2-methylphenyl)(hydroxy)methylidene]amino}propanoic acid)

SMILES for NP0193688 (3-(6-chloro-1h-indol-3-yl)-2-{[(3-chloro-6-hydroxy-2-methylphenyl)(hydroxy)methylidene]amino}propanoic acid)

INCHI for NP0193688 (3-(6-chloro-1h-indol-3-yl)-2-{[(3-chloro-6-hydroxy-2-methylphenyl)(hydroxy)methylidene]amino}propanoic acid)

Structure for NP0193688 (3-(6-chloro-1h-indol-3-yl)-2-{[(3-chloro-6-hydroxy-2-methylphenyl)(hydroxy)methylidene]amino}propanoic acid)

3D Structure for NP0193688 (3-(6-chloro-1h-indol-3-yl)-2-{[(3-chloro-6-hydroxy-2-methylphenyl)(hydroxy)methylidene]amino}propanoic acid)