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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 01:13:29 UTC

Update Date

2021-09-26 22:58:07 UTC

HMDB ID

HMDB0248053

Secondary Accession Numbers

None

Metabolite Identification

Common Name

2-[(3R)-1-(2,2-Diethoxyethyl)-3-[(4-methylphenyl)carbamoylamino]-2-oxoindol-3-yl]-N-(4-methylphenyl)acetamide

Description

2-[(3R)-1-(2,2-Diethoxyethyl)-3-[(4-methylphenyl)carbamoylamino]-2-oxoindol-3-yl]-N-(4-methylphenyl)acetamide belongs to the class of organic compounds known as n-phenylureas. N-phenylureas are compounds containing a N-phenylurea moiety, which is structurally characterized by a phenyl group linked to one nitrogen atom of a urea group. Based on a literature review very few articles have been published on 2-[(3R)-1-(2,2-Diethoxyethyl)-3-[(4-methylphenyl)carbamoylamino]-2-oxoindol-3-yl]-N-(4-methylphenyl)acetamide. This compound has been identified in human blood as reported by (PMID: 31557052 ). 2-[(3r)-1-(2,2-diethoxyethyl)-3-[(4-methylphenyl)carbamoylamino]-2-oxoindol-3-yl]-n-(4-methylphenyl)acetamide is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 2-[(3R)-1-(2,2-Diethoxyethyl)-3-[(4-methylphenyl)carbamoylamino]-2-oxoindol-3-yl]-N-(4-methylphenyl)acetamide is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv1652309112103132D          

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M  END

HMDB0248053
     RDKit          3D
2-[(3R)-1-(2,2-Diethoxyethyl)-3-[(4-methylphenyl)carbamoylamino]-2-oxoindol-3...
 76 79  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652309112103132D          

 40 43  0  0  0  0            999 V2000
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    0.5004   -4.6832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9222   -4.5487    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8446   -3.7274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5171   -3.2495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4394   -2.4281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6893   -2.0847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0168   -2.5626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0945   -3.3840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6117   -1.2634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0798   -4.3983    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0798   -3.5733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
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  8  9  1  0  0  0  0
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  7 12  1  0  0  0  0
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 23 26  1  0  0  0  0
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 34 37  1  0  0  0  0
  4 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0248053

> <DATABASE_NAME>
hmdb

> <SMILES>
CCOC(CN1C(=O)C(CC(=O)NC2=CC=C(C)C=C2)(NC(=O)NC2=CC=C(C)C=C2)C2=CC=CC=C12)OCC

> <INCHI_IDENTIFIER>
InChI=1S/C31H36N4O5/c1-5-39-28(40-6-2)20-35-26-10-8-7-9-25(26)31(29(35)37,19-27(36)32-23-15-11-21(3)12-16-23)34-30(38)33-24-17-13-22(4)14-18-24/h7-18,28H,5-6,19-20H2,1-4H3,(H,32,36)(H2,33,34,38)

> <INCHI_KEY>
KOLPMNSDISYEBU-UHFFFAOYSA-N

> <FORMULA>
C31H36N4O5

> <MOLECULAR_WEIGHT>
544.652

> <EXACT_MASS>
544.268570275

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
76

> <JCHEM_AVERAGE_POLARIZABILITY>
59.67003259589402

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[1-(2,2-diethoxyethyl)-3-{[(4-methylphenyl)carbamoyl]amino}-2-oxo-2,3-dihydro-1H-indol-3-yl]-N-(4-methylphenyl)acetamide

> <ALOGPS_LOGP>
3.72

> <JCHEM_LOGP>
5.038263194333333

> <ALOGPS_LOGS>
-5.03

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.531207011029416

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.707436407121733

> <JCHEM_PKA_STRONGEST_BASIC>
-3.528677420722096

> <JCHEM_POLAR_SURFACE_AREA>
109.00000000000001

> <JCHEM_REFRACTIVITY>
155.7023

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.06e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[1-(2,2-diethoxyethyl)-3-{[(4-methylphenyl)carbamoyl]amino}-2-oxoindol-3-yl]-N-(4-methylphenyl)acetamide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0248053
     RDKit          3D
2-[(3R)-1-(2,2-Diethoxyethyl)-3-[(4-methylphenyl)carbamoylamino]-2-oxoindol-3...
 76 79  0  0  0  0  0  0  0  0999 V2000
    5.7892   -1.6506    3.7254 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5104   -1.7178    1.6973 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6477   -1.0518    0.8303 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3401   -1.8234    0.8279 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1827   -1.5392   -1.4523 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2445   -1.0729   -0.4285 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.6831    1.8661   -0.8921 H   0  0  0  0  0  0  0  0  0  0  0  0
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 40 76  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0       1.748  -5.900   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.082  -6.670   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       3.082  -8.210   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       4.415  -8.980   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.415 -10.520   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0       3.082 -11.290   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0       2.921 -12.822   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.951 -13.966   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.475 -15.431   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.969 -15.751   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.938 -14.607   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.414 -13.142   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.644 -11.808   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.675 -10.664   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       1.354  -9.158   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      -0.769 -12.420   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.946 -13.950   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       0.290 -14.868   0.000  0.00  0.00           O+0
HETATM   19  N   UNK     0      -2.359 -14.561   0.000  0.00  0.00           N+0
HETATM   20  C   UNK     0      -2.536 -16.091   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.300 -17.009   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.477 -18.539   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.890 -19.151   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -4.127 -18.233   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -3.950 -16.703   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -3.067 -20.680   0.000  0.00  0.00           C+0
HETATM   27  N   UNK     0      -0.611 -10.916   0.000  0.00  0.00           N+0
HETATM   28  C   UNK     0      -0.466  -9.383   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       0.934  -8.742   0.000  0.00  0.00           O+0
HETATM   30  N   UNK     0      -1.721  -8.491   0.000  0.00  0.00           N+0
HETATM   31  C   UNK     0      -1.577  -6.958   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -2.832  -6.066   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -2.687  -4.533   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -1.287  -3.891   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -0.031  -4.784   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -0.176  -6.317   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -1.142  -2.358   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       5.749  -8.210   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       5.749  -6.670   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       7.083  -5.900   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5   38                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   14                                                  
CONECT    7    6    8   12                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11    7   13                                                  
CONECT   13   12   14   16   27                                             
CONECT   14   13    6   15                                                  
CONECT   15   14                                                            
CONECT   16   13   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19   21   25                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   26                                                  
CONECT   24   23   25                                                       
CONECT   25   24   20                                                       
CONECT   26   23                                                            
CONECT   27   13   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31                                                       
CONECT   31   30   32   36                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35   37                                                  
CONECT   35   34   36                                                       
CONECT   36   35   31                                                       
CONECT   37   34                                                            
CONECT   38    4   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39                                                            
MASTER        0    0    0    0    0    0    0    0   40    0   86    0
END

COMPND    HMDB0248053
HETATM    1  C1  UNL     1       5.789  -1.651   3.725  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.856  -0.926   2.790  1.00  0.00           C  
HETATM    3  O1  UNL     1       4.510  -1.718   1.697  1.00  0.00           O  
HETATM    4  C3  UNL     1       3.648  -1.052   0.830  1.00  0.00           C  
HETATM    5  C4  UNL     1       2.340  -1.823   0.828  1.00  0.00           C  
HETATM    6  N1  UNL     1       1.354  -1.220  -0.046  1.00  0.00           N  
HETATM    7  C5  UNL     1       0.378  -0.231   0.249  1.00  0.00           C  
HETATM    8  O2  UNL     1       0.278   0.255   1.422  1.00  0.00           O  
HETATM    9  C6  UNL     1      -0.407   0.087  -0.937  1.00  0.00           C  
HETATM   10  C7  UNL     1      -1.886  -0.179  -0.764  1.00  0.00           C  
HETATM   11  C8  UNL     1      -2.138  -1.623  -0.456  1.00  0.00           C  
HETATM   12  O3  UNL     1      -1.195  -2.434  -0.371  1.00  0.00           O  
HETATM   13  N2  UNL     1      -3.465  -2.045  -0.265  1.00  0.00           N  
HETATM   14  C9  UNL     1      -3.957  -3.317   0.028  1.00  0.00           C  
HETATM   15  C10 UNL     1      -3.169  -4.415   0.181  1.00  0.00           C  
HETATM   16  C11 UNL     1      -3.690  -5.677   0.474  1.00  0.00           C  
HETATM   17  C12 UNL     1      -5.045  -5.846   0.621  1.00  0.00           C  
HETATM   18  C13 UNL     1      -5.609  -7.207   0.937  1.00  0.00           C  
HETATM   19  C14 UNL     1      -5.860  -4.761   0.473  1.00  0.00           C  
HETATM   20  C15 UNL     1      -5.330  -3.525   0.184  1.00  0.00           C  
HETATM   21  N3  UNL     1      -0.283   1.458  -1.378  1.00  0.00           N  
HETATM   22  C16 UNL     1      -0.640   2.568  -0.570  1.00  0.00           C  
HETATM   23  O4  UNL     1      -1.078   2.337   0.565  1.00  0.00           O  
HETATM   24  N4  UNL     1      -0.494   3.870  -1.058  1.00  0.00           N  
HETATM   25  C17 UNL     1      -0.796   5.082  -0.398  1.00  0.00           C  
HETATM   26  C18 UNL     1      -0.584   6.297  -1.059  1.00  0.00           C  
HETATM   27  C19 UNL     1      -0.853   7.513  -0.484  1.00  0.00           C  
HETATM   28  C20 UNL     1      -1.353   7.594   0.795  1.00  0.00           C  
HETATM   29  C21 UNL     1      -1.644   8.901   1.419  1.00  0.00           C  
HETATM   30  C22 UNL     1      -1.573   6.430   1.472  1.00  0.00           C  
HETATM   31  C23 UNL     1      -1.295   5.192   0.874  1.00  0.00           C  
HETATM   32  C24 UNL     1       0.163  -0.790  -1.987  1.00  0.00           C  
HETATM   33  C25 UNL     1      -0.163  -0.952  -3.340  1.00  0.00           C  
HETATM   34  C26 UNL     1       0.496  -1.833  -4.165  1.00  0.00           C  
HETATM   35  C27 UNL     1       1.514  -2.568  -3.595  1.00  0.00           C  
HETATM   36  C28 UNL     1       1.845  -2.422  -2.273  1.00  0.00           C  
HETATM   37  C29 UNL     1       1.183  -1.539  -1.452  1.00  0.00           C  
HETATM   38  O5  UNL     1       4.245  -1.073  -0.429  1.00  0.00           O  
HETATM   39  C30 UNL     1       4.416   0.175  -0.980  1.00  0.00           C  
HETATM   40  C31 UNL     1       5.278   1.098  -0.172  1.00  0.00           C  
HETATM   41  H1  UNL     1       5.882  -2.709   3.375  1.00  0.00           H  
HETATM   42  H2  UNL     1       6.782  -1.163   3.701  1.00  0.00           H  
HETATM   43  H3  UNL     1       5.381  -1.717   4.756  1.00  0.00           H  
HETATM   44  H4  UNL     1       5.281   0.042   2.528  1.00  0.00           H  
HETATM   45  H5  UNL     1       3.896  -0.760   3.355  1.00  0.00           H  
HETATM   46  H6  UNL     1       3.410  -0.028   1.180  1.00  0.00           H  
HETATM   47  H7  UNL     1       2.562  -2.883   0.524  1.00  0.00           H  
HETATM   48  H8  UNL     1       1.960  -1.892   1.867  1.00  0.00           H  
HETATM   49  H9  UNL     1      -2.338   0.447   0.008  1.00  0.00           H  
HETATM   50  H10 UNL     1      -2.381   0.043  -1.727  1.00  0.00           H  
HETATM   51  H11 UNL     1      -4.216  -1.268  -0.359  1.00  0.00           H  
HETATM   52  H12 UNL     1      -2.092  -4.371   0.082  1.00  0.00           H  
HETATM   53  H13 UNL     1      -3.041  -6.536   0.590  1.00  0.00           H  
HETATM   54  H14 UNL     1      -5.556  -7.418   2.010  1.00  0.00           H  
HETATM   55  H15 UNL     1      -6.628  -7.322   0.527  1.00  0.00           H  
HETATM   56  H16 UNL     1      -4.970  -7.942   0.404  1.00  0.00           H  
HETATM   57  H17 UNL     1      -6.933  -4.911   0.592  1.00  0.00           H  
HETATM   58  H18 UNL     1      -6.018  -2.684   0.075  1.00  0.00           H  
HETATM   59  H19 UNL     1       0.081   1.636  -2.323  1.00  0.00           H  
HETATM   60  H20 UNL     1      -0.102   3.958  -2.064  1.00  0.00           H  
HETATM   61  H21 UNL     1      -0.189   6.268  -2.072  1.00  0.00           H  
HETATM   62  H22 UNL     1      -0.685   8.457  -1.007  1.00  0.00           H  
HETATM   63  H23 UNL     1      -0.932   9.045   2.262  1.00  0.00           H  
HETATM   64  H24 UNL     1      -1.466   9.717   0.705  1.00  0.00           H  
HETATM   65  H25 UNL     1      -2.681   8.958   1.810  1.00  0.00           H  
HETATM   66  H26 UNL     1      -1.968   6.415   2.491  1.00  0.00           H  
HETATM   67  H27 UNL     1      -1.486   4.304   1.453  1.00  0.00           H  
HETATM   68  H28 UNL     1      -0.980  -0.326  -3.694  1.00  0.00           H  
HETATM   69  H29 UNL     1       0.199  -1.912  -5.197  1.00  0.00           H  
HETATM   70  H30 UNL     1       2.053  -3.278  -4.241  1.00  0.00           H  
HETATM   71  H31 UNL     1       2.649  -3.015  -1.861  1.00  0.00           H  
HETATM   72  H32 UNL     1       3.447   0.688  -1.145  1.00  0.00           H  
HETATM   73  H33 UNL     1       4.856   0.029  -1.990  1.00  0.00           H  
HETATM   74  H34 UNL     1       4.647   1.662   0.550  1.00  0.00           H  
HETATM   75  H35 UNL     1       6.112   0.568   0.339  1.00  0.00           H  
HETATM   76  H36 UNL     1       5.683   1.866  -0.892  1.00  0.00           H  
CONECT    1    2   41   42   43
CONECT    2    3   44   45
CONECT    3    4
CONECT    4    5   38   46
CONECT    5    6   47   48
CONECT    6    7   37
CONECT    7    8    8    9
CONECT    9   10   21   32
CONECT   10   11   49   50
CONECT   11   12   12   13
CONECT   13   14   51
CONECT   14   15   15   20
CONECT   15   16   52
CONECT   16   17   17   53
CONECT   17   18   19
CONECT   18   54   55   56
CONECT   19   20   20   57
CONECT   20   58
CONECT   21   22   59
CONECT   22   23   23   24
CONECT   24   25   60
CONECT   25   26   26   31
CONECT   26   27   61
CONECT   27   28   28   62
CONECT   28   29   30
CONECT   29   63   64   65
CONECT   30   31   31   66
CONECT   31   67
CONECT   32   33   33   37
CONECT   33   34   68
CONECT   34   35   35   69
CONECT   35   36   70
CONECT   36   37   37   71
CONECT   38   39
CONECT   39   40   72   73
CONECT   40   74   75   76
END

HMDB0248053
     RDKit          3D
2-[(3R)-1-(2,2-Diethoxyethyl)-3-[(4-methylphenyl)carbamoylamino]-2-oxoindol-3...
 76 79  0  0  0  0  0  0  0  0999 V2000
    5.7892   -1.6506    3.7254 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8556   -0.9256    2.7899 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5104   -1.7178    1.6973 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6477   -1.0518    0.8303 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3401   -1.8234    0.8279 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3535   -1.2197   -0.0463 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3784   -0.2310    0.2490 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2777    0.2547    1.4219 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4075    0.0875   -0.9368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8863   -0.1792   -0.7639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1382   -1.6226   -0.4560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1953   -2.4341   -0.3706 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4649   -2.0448   -0.2646 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9569   -3.3168    0.0284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1693   -4.4154    0.1806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6898   -5.6771    0.4741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0449   -5.8464    0.6206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6091   -7.2066    0.9373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8601   -4.7608    0.4733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3303   -3.5249    0.1841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2834    1.4585   -1.3775 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6399    2.5678   -0.5698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0776    2.3375    0.5655 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4941    3.8705   -1.0583 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7962    5.0823   -0.3978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5842    6.2973   -1.0589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8527    7.5127   -0.4843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3531    7.5938    0.7953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6440    8.9013    1.4189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5730    6.4299    1.4721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2945    5.1915    0.8739 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1633   -0.7905   -1.9867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1628   -0.9519   -3.3399 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4958   -1.8326   -4.1655 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5137   -2.5677   -3.5951 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8449   -2.4216   -2.2734 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1827   -1.5392   -1.4523 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2445   -1.0729   -0.4285 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4157    0.1751   -0.9798 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2781    1.0980   -0.1716 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8816   -2.7085    3.3748 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7824   -1.1634    3.7007 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3807   -1.7169    4.7562 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2814    0.0424    2.5278 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8957   -0.7597    3.3552 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4102   -0.0281    1.1803 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5620   -2.8826    0.5239 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9597   -1.8923    1.8672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3376    0.4468    0.0079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3815    0.0428   -1.7273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2156   -1.2683   -0.3586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0921   -4.3714    0.0820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0413   -6.5360    0.5904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5564   -7.4177    2.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6278   -7.3220    0.5271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9700   -7.9415    0.4041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9334   -4.9106    0.5924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0178   -2.6844    0.0747 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0807    1.6358   -2.3232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1025    3.9577   -2.0637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1893    6.2684   -2.0720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6846    8.4568   -1.0065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9318    9.0448    2.2615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4656    9.7172    0.7053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6810    8.9577    1.8096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9684    6.4149    2.4906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4865    4.3039    1.4526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9802   -0.3264   -3.6937 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1990   -1.9116   -5.1967 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0526   -3.2783   -4.2412 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6493   -3.0155   -1.8609 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4465    0.6880   -1.1448 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8561    0.0288   -1.9899 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6470    1.6618    0.5500 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1118    0.5679    0.3386 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6831    1.8661   -0.8921 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  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  2  0
  9 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 28 30  1  0
 30 31  2  0
  9 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  2  0
  4 38  1  0
 38 39  1  0
 39 40  1  0
 37  6  1  0
 20 14  1  0
 31 25  1  0
 37 32  1  0
  1 41  1  0
  1 42  1  0
  1 43  1  0
  2 44  1  0
  2 45  1  0
  4 46  1  0
  5 47  1  0
  5 48  1  0
 10 49  1  0
 10 50  1  0
 13 51  1  0
 15 52  1  0
 16 53  1  0
 18 54  1  0
 18 55  1  0
 18 56  1  0
 19 57  1  0
 20 58  1  0
 21 59  1  0
 24 60  1  0
 26 61  1  0
 27 62  1  0
 29 63  1  0
 29 64  1  0
 29 65  1  0
 30 66  1  0
 31 67  1  0
 33 68  1  0
 34 69  1  0
 35 70  1  0
 36 71  1  0
 39 72  1  0
 39 73  1  0
 40 74  1  0
 40 75  1  0
 40 76  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₃₁H₃₆N₄O₅

Average Molecular Weight

544.652

Monoisotopic Molecular Weight

544.268570275

IUPAC Name

2-[1-(2,2-diethoxyethyl)-3-{[(4-methylphenyl)carbamoyl]amino}-2-oxo-2,3-dihydro-1H-indol-3-yl]-N-(4-methylphenyl)acetamide

Traditional Name

2-[1-(2,2-diethoxyethyl)-3-{[(4-methylphenyl)carbamoyl]amino}-2-oxoindol-3-yl]-N-(4-methylphenyl)acetamide

CAS Registry Number

Not Available

SMILES

CCOC(CN1C(=O)C(CC(=O)NC2=CC=C(C)C=C2)(NC(=O)NC2=CC=C(C)C=C2)C2=CC=CC=C12)OCC

InChI Identifier

InChI=1S/C31H36N4O5/c1-5-39-28(40-6-2)20-35-26-10-8-7-9-25(26)31(29(35)37,19-27(36)32-23-15-11-21(3)12-16-23)34-30(38)33-24-17-13-22(4)14-18-24/h7-18,28H,5-6,19-20H2,1-4H3,(H,32,36)(H2,33,34,38)

InChI Key

KOLPMNSDISYEBU-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as n-phenylureas. N-phenylureas are compounds containing a N-phenylurea moiety, which is structurally characterized by a phenyl group linked to one nitrogen atom of a urea group.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

N-phenylureas

Direct Parent

N-phenylureas

Alternative Parents

Substituents

Alpha-amino acid or derivatives
N-phenylurea
Indole or derivatives
Anilide
N-arylamide
Toluene
Tertiary carboxylic acid amide
Carboxamide group
Lactam
Urea
Secondary carboxylic acid amide
Azacycle
Organoheterocyclic compound
Carboxylic acid derivative
Acetal
Organopnictogen compound
Hydrocarbon derivative
Organic oxygen compound
Organic nitrogen compound
Organonitrogen compound
Organooxygen compound
Organic oxide
Carbonyl group
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular 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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	3.72	ALOGPS
logP	5.04	ChemAxon
logS	-5	ALOGPS
pKa (Strongest Acidic)	13.71	ChemAxon
pKa (Strongest Basic)	-3.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	109 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	155.7 m³·mol⁻¹	ChemAxon
Polarizability	59.67 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M-2H]-	253.641	30932474
DeepCCS	[M+Na]+	228.539	30932474
AllCCS	[M+H]+	231.8	32859911
AllCCS	[M+H-H2O]+	230.2	32859911
AllCCS	[M+NH4]+	233.3	32859911
AllCCS	[M+Na]+	233.7	32859911
AllCCS	[M-H]-	225.1	32859911
AllCCS	[M+Na-2H]-	226.5	32859911
AllCCS	[M+HCOO]-	228.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2-[(3R)-1-(2,2-Diethoxyethyl)-3-[(4-methylphenyl)carbamoylamino]-2-oxoindol-3-yl]-N-(4-methylphenyl)acetamide	CCOC(CN1C(=O)C(CC(=O)NC2=CC=C(C)C=C2)(NC(=O)NC2=CC=C(C)C=C2)C2=CC=CC=C12)OCC	5233.1	Standard polar	33892256
2-[(3R)-1-(2,2-Diethoxyethyl)-3-[(4-methylphenyl)carbamoylamino]-2-oxoindol-3-yl]-N-(4-methylphenyl)acetamide	CCOC(CN1C(=O)C(CC(=O)NC2=CC=C(C)C=C2)(NC(=O)NC2=CC=C(C)C=C2)C2=CC=CC=C12)OCC	3947.1	Standard non polar	33892256
2-[(3R)-1-(2,2-Diethoxyethyl)-3-[(4-methylphenyl)carbamoylamino]-2-oxoindol-3-yl]-N-(4-methylphenyl)acetamide	CCOC(CN1C(=O)C(CC(=O)NC2=CC=C(C)C=C2)(NC(=O)NC2=CC=C(C)C=C2)C2=CC=CC=C12)OCC	4511.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
2-[(3R)-1-(2,2-Diethoxyethyl)-3-[(4-methylphenyl)carbamoylamino]-2-oxoindol-3-yl]-N-(4-methylphenyl)acetamide,1TMS,isomer #1	CCOC(CN1C(=O)C(CC(=O)N(C2=CC=C(C)C=C2)[Si](C)(C)C)(NC(=O)NC2=CC=C(C)C=C2)C2=CC=CC=C21)OCC	4289.4	Semi standard non polar	33892256
2-[(3R)-1-(2,2-Diethoxyethyl)-3-[(4-methylphenyl)carbamoylamino]-2-oxoindol-3-yl]-N-(4-methylphenyl)acetamide,1TMS,isomer #1	CCOC(CN1C(=O)C(CC(=O)N(C2=CC=C(C)C=C2)[Si](C)(C)C)(NC(=O)NC2=CC=C(C)C=C2)C2=CC=CC=C21)OCC	3598.9	Standard non polar	33892256
2-[(3R)-1-(2,2-Diethoxyethyl)-3-[(4-methylphenyl)carbamoylamino]-2-oxoindol-3-yl]-N-(4-methylphenyl)acetamide,1TMS,isomer #1	CCOC(CN1C(=O)C(CC(=O)N(C2=CC=C(C)C=C2)[Si](C)(C)C)(NC(=O)NC2=CC=C(C)C=C2)C2=CC=CC=C21)OCC	5462.8	Standard polar	33892256
2-[(3R)-1-(2,2-Diethoxyethyl)-3-[(4-methylphenyl)carbamoylamino]-2-oxoindol-3-yl]-N-(4-methylphenyl)acetamide,1TMS,isomer #2	CCOC(CN1C(=O)C(CC(=O)NC2=CC=C(C)C=C2)(N(C(=O)NC2=CC=C(C)C=C2)[Si](C)(C)C)C2=CC=CC=C21)OCC	4448.6	Semi standard non polar	33892256
2-[(3R)-1-(2,2-Diethoxyethyl)-3-[(4-methylphenyl)carbamoylamino]-2-oxoindol-3-yl]-N-(4-methylphenyl)acetamide,1TMS,isomer #2	CCOC(CN1C(=O)C(CC(=O)NC2=CC=C(C)C=C2)(N(C(=O)NC2=CC=C(C)C=C2)[Si](C)(C)C)C2=CC=CC=C21)OCC	3757.2	Standard non polar	33892256
2-[(3R)-1-(2,2-Diethoxyethyl)-3-[(4-methylphenyl)carbamoylamino]-2-oxoindol-3-yl]-N-(4-methylphenyl)acetamide,1TMS,isomer #2	CCOC(CN1C(=O)C(CC(=O)NC2=CC=C(C)C=C2)(N(C(=O)NC2=CC=C(C)C=C2)[Si](C)(C)C)C2=CC=CC=C21)OCC	5679.9	Standard polar	33892256
2-[(3R)-1-(2,2-Diethoxyethyl)-3-[(4-methylphenyl)carbamoylamino]-2-oxoindol-3-yl]-N-(4-methylphenyl)acetamide,1TMS,isomer #3	CCOC(CN1C(=O)C(CC(=O)NC2=CC=C(C)C=C2)(NC(=O)N(C2=CC=C(C)C=C2)[Si](C)(C)C)C2=CC=CC=C21)OCC	4285.7	Semi standard non polar	33892256
2-[(3R)-1-(2,2-Diethoxyethyl)-3-[(4-methylphenyl)carbamoylamino]-2-oxoindol-3-yl]-N-(4-methylphenyl)acetamide,1TMS,isomer #3	CCOC(CN1C(=O)C(CC(=O)NC2=CC=C(C)C=C2)(NC(=O)N(C2=CC=C(C)C=C2)[Si](C)(C)C)C2=CC=CC=C21)OCC	3596.8	Standard non polar	33892256
2-[(3R)-1-(2,2-Diethoxyethyl)-3-[(4-methylphenyl)carbamoylamino]-2-oxoindol-3-yl]-N-(4-methylphenyl)acetamide,1TMS,isomer #3	CCOC(CN1C(=O)C(CC(=O)NC2=CC=C(C)C=C2)(NC(=O)N(C2=CC=C(C)C=C2)[Si](C)(C)C)C2=CC=CC=C21)OCC	5472.2	Standard polar	33892256
2-[(3R)-1-(2,2-Diethoxyethyl)-3-[(4-methylphenyl)carbamoylamino]-2-oxoindol-3-yl]-N-(4-methylphenyl)acetamide,2TMS,isomer #1	CCOC(CN1C(=O)C(CC(=O)N(C2=CC=C(C)C=C2)[Si](C)(C)C)(N(C(=O)NC2=CC=C(C)C=C2)[Si](C)(C)C)C2=CC=CC=C21)OCC	4113.2	Semi standard non polar	33892256
2-[(3R)-1-(2,2-Diethoxyethyl)-3-[(4-methylphenyl)carbamoylamino]-2-oxoindol-3-yl]-N-(4-methylphenyl)acetamide,2TMS,isomer #1	CCOC(CN1C(=O)C(CC(=O)N(C2=CC=C(C)C=C2)[Si](C)(C)C)(N(C(=O)NC2=CC=C(C)C=C2)[Si](C)(C)C)C2=CC=CC=C21)OCC	3538.3	Standard non polar	33892256
2-[(3R)-1-(2,2-Diethoxyethyl)-3-[(4-methylphenyl)carbamoylamino]-2-oxoindol-3-yl]-N-(4-methylphenyl)acetamide,2TMS,isomer #1	CCOC(CN1C(=O)C(CC(=O)N(C2=CC=C(C)C=C2)[Si](C)(C)C)(N(C(=O)NC2=CC=C(C)C=C2)[Si](C)(C)C)C2=CC=CC=C21)OCC	5305.7	Standard polar	33892256
2-[(3R)-1-(2,2-Diethoxyethyl)-3-[(4-methylphenyl)carbamoylamino]-2-oxoindol-3-yl]-N-(4-methylphenyl)acetamide,2TMS,isomer #2	CCOC(CN1C(=O)C(CC(=O)N(C2=CC=C(C)C=C2)[Si](C)(C)C)(NC(=O)N(C2=CC=C(C)C=C2)[Si](C)(C)C)C2=CC=CC=C21)OCC	3945.9	Semi standard non polar	33892256
2-[(3R)-1-(2,2-Diethoxyethyl)-3-[(4-methylphenyl)carbamoylamino]-2-oxoindol-3-yl]-N-(4-methylphenyl)acetamide,2TMS,isomer #2	CCOC(CN1C(=O)C(CC(=O)N(C2=CC=C(C)C=C2)[Si](C)(C)C)(NC(=O)N(C2=CC=C(C)C=C2)[Si](C)(C)C)C2=CC=CC=C21)OCC	3437.9	Standard non polar	33892256
2-[(3R)-1-(2,2-Diethoxyethyl)-3-[(4-methylphenyl)carbamoylamino]-2-oxoindol-3-yl]-N-(4-methylphenyl)acetamide,2TMS,isomer #2	CCOC(CN1C(=O)C(CC(=O)N(C2=CC=C(C)C=C2)[Si](C)(C)C)(NC(=O)N(C2=CC=C(C)C=C2)[Si](C)(C)C)C2=CC=CC=C21)OCC	5106.3	Standard polar	33892256
2-[(3R)-1-(2,2-Diethoxyethyl)-3-[(4-methylphenyl)carbamoylamino]-2-oxoindol-3-yl]-N-(4-methylphenyl)acetamide,2TMS,isomer #3	CCOC(CN1C(=O)C(CC(=O)NC2=CC=C(C)C=C2)(N(C(=O)N(C2=CC=C(C)C=C2)[Si](C)(C)C)[Si](C)(C)C)C2=CC=CC=C21)OCC	4188.7	Semi standard non polar	33892256
2-[(3R)-1-(2,2-Diethoxyethyl)-3-[(4-methylphenyl)carbamoylamino]-2-oxoindol-3-yl]-N-(4-methylphenyl)acetamide,2TMS,isomer #3	CCOC(CN1C(=O)C(CC(=O)NC2=CC=C(C)C=C2)(N(C(=O)N(C2=CC=C(C)C=C2)[Si](C)(C)C)[Si](C)(C)C)C2=CC=CC=C21)OCC	3593.8	Standard non polar	33892256
2-[(3R)-1-(2,2-Diethoxyethyl)-3-[(4-methylphenyl)carbamoylamino]-2-oxoindol-3-yl]-N-(4-methylphenyl)acetamide,2TMS,isomer #3	CCOC(CN1C(=O)C(CC(=O)NC2=CC=C(C)C=C2)(N(C(=O)N(C2=CC=C(C)C=C2)[Si](C)(C)C)[Si](C)(C)C)C2=CC=CC=C21)OCC	5194.3	Standard polar	33892256
2-[(3R)-1-(2,2-Diethoxyethyl)-3-[(4-methylphenyl)carbamoylamino]-2-oxoindol-3-yl]-N-(4-methylphenyl)acetamide,3TMS,isomer #1	CCOC(CN1C(=O)C(CC(=O)N(C2=CC=C(C)C=C2)[Si](C)(C)C)(N(C(=O)N(C2=CC=C(C)C=C2)[Si](C)(C)C)[Si](C)(C)C)C2=CC=CC=C21)OCC	3938.7	Semi standard non polar	33892256
2-[(3R)-1-(2,2-Diethoxyethyl)-3-[(4-methylphenyl)carbamoylamino]-2-oxoindol-3-yl]-N-(4-methylphenyl)acetamide,3TMS,isomer #1	CCOC(CN1C(=O)C(CC(=O)N(C2=CC=C(C)C=C2)[Si](C)(C)C)(N(C(=O)N(C2=CC=C(C)C=C2)[Si](C)(C)C)[Si](C)(C)C)C2=CC=CC=C21)OCC	3454.0	Standard non polar	33892256
2-[(3R)-1-(2,2-Diethoxyethyl)-3-[(4-methylphenyl)carbamoylamino]-2-oxoindol-3-yl]-N-(4-methylphenyl)acetamide,3TMS,isomer #1	CCOC(CN1C(=O)C(CC(=O)N(C2=CC=C(C)C=C2)[Si](C)(C)C)(N(C(=O)N(C2=CC=C(C)C=C2)[Si](C)(C)C)[Si](C)(C)C)C2=CC=CC=C21)OCC	4828.0	Standard polar	33892256
2-[(3R)-1-(2,2-Diethoxyethyl)-3-[(4-methylphenyl)carbamoylamino]-2-oxoindol-3-yl]-N-(4-methylphenyl)acetamide,1TBDMS,isomer #1	CCOC(CN1C(=O)C(CC(=O)N(C2=CC=C(C)C=C2)[Si](C)(C)C(C)(C)C)(NC(=O)NC2=CC=C(C)C=C2)C2=CC=CC=C21)OCC	4515.1	Semi standard non polar	33892256
2-[(3R)-1-(2,2-Diethoxyethyl)-3-[(4-methylphenyl)carbamoylamino]-2-oxoindol-3-yl]-N-(4-methylphenyl)acetamide,1TBDMS,isomer #1	CCOC(CN1C(=O)C(CC(=O)N(C2=CC=C(C)C=C2)[Si](C)(C)C(C)(C)C)(NC(=O)NC2=CC=C(C)C=C2)C2=CC=CC=C21)OCC	3778.5	Standard non polar	33892256
2-[(3R)-1-(2,2-Diethoxyethyl)-3-[(4-methylphenyl)carbamoylamino]-2-oxoindol-3-yl]-N-(4-methylphenyl)acetamide,1TBDMS,isomer #1	CCOC(CN1C(=O)C(CC(=O)N(C2=CC=C(C)C=C2)[Si](C)(C)C(C)(C)C)(NC(=O)NC2=CC=C(C)C=C2)C2=CC=CC=C21)OCC	5491.6	Standard polar	33892256
2-[(3R)-1-(2,2-Diethoxyethyl)-3-[(4-methylphenyl)carbamoylamino]-2-oxoindol-3-yl]-N-(4-methylphenyl)acetamide,1TBDMS,isomer #2	CCOC(CN1C(=O)C(CC(=O)NC2=CC=C(C)C=C2)(N(C(=O)NC2=CC=C(C)C=C2)[Si](C)(C)C(C)(C)C)C2=CC=CC=C21)OCC	4666.9	Semi standard non polar	33892256
2-[(3R)-1-(2,2-Diethoxyethyl)-3-[(4-methylphenyl)carbamoylamino]-2-oxoindol-3-yl]-N-(4-methylphenyl)acetamide,1TBDMS,isomer #2	CCOC(CN1C(=O)C(CC(=O)NC2=CC=C(C)C=C2)(N(C(=O)NC2=CC=C(C)C=C2)[Si](C)(C)C(C)(C)C)C2=CC=CC=C21)OCC	3954.7	Standard non polar	33892256
2-[(3R)-1-(2,2-Diethoxyethyl)-3-[(4-methylphenyl)carbamoylamino]-2-oxoindol-3-yl]-N-(4-methylphenyl)acetamide,1TBDMS,isomer #2	CCOC(CN1C(=O)C(CC(=O)NC2=CC=C(C)C=C2)(N(C(=O)NC2=CC=C(C)C=C2)[Si](C)(C)C(C)(C)C)C2=CC=CC=C21)OCC	5637.7	Standard polar	33892256
2-[(3R)-1-(2,2-Diethoxyethyl)-3-[(4-methylphenyl)carbamoylamino]-2-oxoindol-3-yl]-N-(4-methylphenyl)acetamide,1TBDMS,isomer #3	CCOC(CN1C(=O)C(CC(=O)NC2=CC=C(C)C=C2)(NC(=O)N(C2=CC=C(C)C=C2)[Si](C)(C)C(C)(C)C)C2=CC=CC=C21)OCC	4505.7	Semi standard non polar	33892256
2-[(3R)-1-(2,2-Diethoxyethyl)-3-[(4-methylphenyl)carbamoylamino]-2-oxoindol-3-yl]-N-(4-methylphenyl)acetamide,1TBDMS,isomer #3	CCOC(CN1C(=O)C(CC(=O)NC2=CC=C(C)C=C2)(NC(=O)N(C2=CC=C(C)C=C2)[Si](C)(C)C(C)(C)C)C2=CC=CC=C21)OCC	3786.4	Standard non polar	33892256
2-[(3R)-1-(2,2-Diethoxyethyl)-3-[(4-methylphenyl)carbamoylamino]-2-oxoindol-3-yl]-N-(4-methylphenyl)acetamide,1TBDMS,isomer #3	CCOC(CN1C(=O)C(CC(=O)NC2=CC=C(C)C=C2)(NC(=O)N(C2=CC=C(C)C=C2)[Si](C)(C)C(C)(C)C)C2=CC=CC=C21)OCC	5481.8	Standard polar	33892256
2-[(3R)-1-(2,2-Diethoxyethyl)-3-[(4-methylphenyl)carbamoylamino]-2-oxoindol-3-yl]-N-(4-methylphenyl)acetamide,2TBDMS,isomer #1	CCOC(CN1C(=O)C(CC(=O)N(C2=CC=C(C)C=C2)[Si](C)(C)C(C)(C)C)(N(C(=O)NC2=CC=C(C)C=C2)[Si](C)(C)C(C)(C)C)C2=CC=CC=C21)OCC	4490.9	Semi standard non polar	33892256
2-[(3R)-1-(2,2-Diethoxyethyl)-3-[(4-methylphenyl)carbamoylamino]-2-oxoindol-3-yl]-N-(4-methylphenyl)acetamide,2TBDMS,isomer #1	CCOC(CN1C(=O)C(CC(=O)N(C2=CC=C(C)C=C2)[Si](C)(C)C(C)(C)C)(N(C(=O)NC2=CC=C(C)C=C2)[Si](C)(C)C(C)(C)C)C2=CC=CC=C21)OCC	3906.5	Standard non polar	33892256
2-[(3R)-1-(2,2-Diethoxyethyl)-3-[(4-methylphenyl)carbamoylamino]-2-oxoindol-3-yl]-N-(4-methylphenyl)acetamide,2TBDMS,isomer #1	CCOC(CN1C(=O)C(CC(=O)N(C2=CC=C(C)C=C2)[Si](C)(C)C(C)(C)C)(N(C(=O)NC2=CC=C(C)C=C2)[Si](C)(C)C(C)(C)C)C2=CC=CC=C21)OCC	5303.5	Standard polar	33892256
2-[(3R)-1-(2,2-Diethoxyethyl)-3-[(4-methylphenyl)carbamoylamino]-2-oxoindol-3-yl]-N-(4-methylphenyl)acetamide,2TBDMS,isomer #2	CCOC(CN1C(=O)C(CC(=O)N(C2=CC=C(C)C=C2)[Si](C)(C)C(C)(C)C)(NC(=O)N(C2=CC=C(C)C=C2)[Si](C)(C)C(C)(C)C)C2=CC=CC=C21)OCC	4323.3	Semi standard non polar	33892256
2-[(3R)-1-(2,2-Diethoxyethyl)-3-[(4-methylphenyl)carbamoylamino]-2-oxoindol-3-yl]-N-(4-methylphenyl)acetamide,2TBDMS,isomer #2	CCOC(CN1C(=O)C(CC(=O)N(C2=CC=C(C)C=C2)[Si](C)(C)C(C)(C)C)(NC(=O)N(C2=CC=C(C)C=C2)[Si](C)(C)C(C)(C)C)C2=CC=CC=C21)OCC	3771.9	Standard non polar	33892256
2-[(3R)-1-(2,2-Diethoxyethyl)-3-[(4-methylphenyl)carbamoylamino]-2-oxoindol-3-yl]-N-(4-methylphenyl)acetamide,2TBDMS,isomer #2	CCOC(CN1C(=O)C(CC(=O)N(C2=CC=C(C)C=C2)[Si](C)(C)C(C)(C)C)(NC(=O)N(C2=CC=C(C)C=C2)[Si](C)(C)C(C)(C)C)C2=CC=CC=C21)OCC	5155.3	Standard polar	33892256
2-[(3R)-1-(2,2-Diethoxyethyl)-3-[(4-methylphenyl)carbamoylamino]-2-oxoindol-3-yl]-N-(4-methylphenyl)acetamide,2TBDMS,isomer #3	CCOC(CN1C(=O)C(CC(=O)NC2=CC=C(C)C=C2)(N(C(=O)N(C2=CC=C(C)C=C2)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C2=CC=CC=C21)OCC	4575.3	Semi standard non polar	33892256
2-[(3R)-1-(2,2-Diethoxyethyl)-3-[(4-methylphenyl)carbamoylamino]-2-oxoindol-3-yl]-N-(4-methylphenyl)acetamide,2TBDMS,isomer #3	CCOC(CN1C(=O)C(CC(=O)NC2=CC=C(C)C=C2)(N(C(=O)N(C2=CC=C(C)C=C2)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C2=CC=CC=C21)OCC	3975.8	Standard non polar	33892256
2-[(3R)-1-(2,2-Diethoxyethyl)-3-[(4-methylphenyl)carbamoylamino]-2-oxoindol-3-yl]-N-(4-methylphenyl)acetamide,2TBDMS,isomer #3	CCOC(CN1C(=O)C(CC(=O)NC2=CC=C(C)C=C2)(N(C(=O)N(C2=CC=C(C)C=C2)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C2=CC=CC=C21)OCC	5224.5	Standard polar	33892256
2-[(3R)-1-(2,2-Diethoxyethyl)-3-[(4-methylphenyl)carbamoylamino]-2-oxoindol-3-yl]-N-(4-methylphenyl)acetamide,3TBDMS,isomer #1	CCOC(CN1C(=O)C(CC(=O)N(C2=CC=C(C)C=C2)[Si](C)(C)C(C)(C)C)(N(C(=O)N(C2=CC=C(C)C=C2)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C2=CC=CC=C21)OCC	4487.6	Semi standard non polar	33892256
2-[(3R)-1-(2,2-Diethoxyethyl)-3-[(4-methylphenyl)carbamoylamino]-2-oxoindol-3-yl]-N-(4-methylphenyl)acetamide,3TBDMS,isomer #1	CCOC(CN1C(=O)C(CC(=O)N(C2=CC=C(C)C=C2)[Si](C)(C)C(C)(C)C)(N(C(=O)N(C2=CC=C(C)C=C2)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C2=CC=CC=C21)OCC	3983.2	Standard non polar	33892256
2-[(3R)-1-(2,2-Diethoxyethyl)-3-[(4-methylphenyl)carbamoylamino]-2-oxoindol-3-yl]-N-(4-methylphenyl)acetamide,3TBDMS,isomer #1	CCOC(CN1C(=O)C(CC(=O)N(C2=CC=C(C)C=C2)[Si](C)(C)C(C)(C)C)(N(C(=O)N(C2=CC=C(C)C=C2)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C2=CC=CC=C21)OCC	4931.4	Standard polar	33892256

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-[(3R)-1-(2,2-Diethoxyethyl)-3-[(4-methylphenyl)carbamoylamino]-2-oxoindol-3-yl]-N-(4-methylphenyl)acetamide 10V, Positive-QTOF	splash10-0002-0003960000-594e9104bef7762f801b	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-[(3R)-1-(2,2-Diethoxyethyl)-3-[(4-methylphenyl)carbamoylamino]-2-oxoindol-3-yl]-N-(4-methylphenyl)acetamide 20V, Positive-QTOF	splash10-0002-0129640000-5c18741d837ba2e8b908	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-[(3R)-1-(2,2-Diethoxyethyl)-3-[(4-methylphenyl)carbamoylamino]-2-oxoindol-3-yl]-N-(4-methylphenyl)acetamide 40V, Positive-QTOF	splash10-016r-2229540000-eaf834976bd145362cc1	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-[(3R)-1-(2,2-Diethoxyethyl)-3-[(4-methylphenyl)carbamoylamino]-2-oxoindol-3-yl]-N-(4-methylphenyl)acetamide 10V, Negative-QTOF	splash10-0006-0026490000-ffaf9533d8cab46d91ca	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-[(3R)-1-(2,2-Diethoxyethyl)-3-[(4-methylphenyl)carbamoylamino]-2-oxoindol-3-yl]-N-(4-methylphenyl)acetamide 20V, Negative-QTOF	splash10-0006-1119460000-82dfd8c1874a3d70c6a7	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-[(3R)-1-(2,2-Diethoxyethyl)-3-[(4-methylphenyl)carbamoylamino]-2-oxoindol-3-yl]-N-(4-methylphenyl)acetamide 40V, Negative-QTOF	splash10-07bf-1296010000-d43b1990a6f18da42943	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

8069296

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

9893626

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for 2-[(3R)-1-(2,2-Diethoxyethyl)-3-[(4-methylphenyl)carbamoylamino]-2-oxoindol-3-yl]-N-(4-methylphenyl)acetamide (HMDB0248053)

MOL for HMDB0248053 (2-[(3R)-1-(2,2-Diethoxyethyl)-3-[(4-methylphenyl)carbamoylamino]-2-oxoindol-3-yl]-N-(4-methylphenyl)acetamide)

3D MOL for HMDB0248053 (2-[(3R)-1-(2,2-Diethoxyethyl)-3-[(4-methylphenyl)carbamoylamino]-2-oxoindol-3-yl]-N-(4-methylphenyl)acetamide)

3D SDF for HMDB0248053 (2-[(3R)-1-(2,2-Diethoxyethyl)-3-[(4-methylphenyl)carbamoylamino]-2-oxoindol-3-yl]-N-(4-methylphenyl)acetamide)

3D-SDF for HMDB0248053 (2-[(3R)-1-(2,2-Diethoxyethyl)-3-[(4-methylphenyl)carbamoylamino]-2-oxoindol-3-yl]-N-(4-methylphenyl)acetamide)

PDB for HMDB0248053 (2-[(3R)-1-(2,2-Diethoxyethyl)-3-[(4-methylphenyl)carbamoylamino]-2-oxoindol-3-yl]-N-(4-methylphenyl)acetamide)

3D PDB for HMDB0248053 (2-[(3R)-1-(2,2-Diethoxyethyl)-3-[(4-methylphenyl)carbamoylamino]-2-oxoindol-3-yl]-N-(4-methylphenyl)acetamide)

SMILES for HMDB0248053 (2-[(3R)-1-(2,2-Diethoxyethyl)-3-[(4-methylphenyl)carbamoylamino]-2-oxoindol-3-yl]-N-(4-methylphenyl)acetamide)

INCHI for HMDB0248053 (2-[(3R)-1-(2,2-Diethoxyethyl)-3-[(4-methylphenyl)carbamoylamino]-2-oxoindol-3-yl]-N-(4-methylphenyl)acetamide)

Structure for HMDB0248053 (2-[(3R)-1-(2,2-Diethoxyethyl)-3-[(4-methylphenyl)carbamoylamino]-2-oxoindol-3-yl]-N-(4-methylphenyl)acetamide)

3D Structure for HMDB0248053 (2-[(3R)-1-(2,2-Diethoxyethyl)-3-[(4-methylphenyl)carbamoylamino]-2-oxoindol-3-yl]-N-(4-methylphenyl)acetamide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

MS/MS Spectra