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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:51:36 UTC

Update Date

2022-03-07 02:53:27 UTC

HMDB ID

HMDB0032758

Secondary Accession Numbers

HMDB32758

Metabolite Identification

Common Name

Ethyl 3-methyl-9H-carbazole-9-carboxylate

Description

Ethyl 3-methyl-9H-carbazole-9-carboxylate belongs to the class of organic compounds known as carbazoles. Carbazoles are compounds containing a three ring system containing a pyrrole ring fused on either side to a benzene ring. Ethyl 3-methyl-9H-carbazole-9-carboxylate has been detected, but not quantified in, herbs and spices. This could make ethyl 3-methyl-9H-carbazole-9-carboxylate a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Ethyl 3-methyl-9H-carbazole-9-carboxylate.

Structure

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

HMDB0032758
     RDKit          3D
Ethyl 3-methyl-9H-carbazole-9-carboxylate
 34 36  0  0  0  0  0  0  0  0999 V2000
    4.4852   -1.6705    0.4783 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5917   -1.9171   -0.7002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2999   -1.3897   -0.5221 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0116   -0.0613   -0.3084 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9641    0.7480   -0.2676 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6768    0.3533   -0.1432 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3071    1.6457    0.0718 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9970    2.8314    0.1875 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3458    4.0231    0.4102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0241    4.0404    0.5212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7384    2.8794    0.4110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0642    1.6859    0.1861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5510    0.4183    0.0426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8154   -0.1225    0.0650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0044   -1.4764   -0.1145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3775   -2.0798   -0.0925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8896   -2.2418   -0.3127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5902   -1.7521   -0.3453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4303   -0.3956   -0.1631 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2098   -0.8815    0.2175 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9294   -1.3191    1.3784 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0105   -2.6246    0.7083 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0154   -1.4530   -1.6060 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4715   -2.9974   -0.9226 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0700    2.8383    0.1035 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8956    4.9571    0.5008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5214    4.9906    0.6970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8128    2.8782    0.4959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6811    0.5367    0.2283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3238   -2.9900   -0.7133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5928   -2.3888    0.9554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1205   -1.3585   -0.4847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0018   -3.3044   -0.4565 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2579   -2.4024   -0.5059 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  2  0
  4  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 17 18  1  0
 18 19  2  0
 19  6  1  0
 12  7  1  0
 19 13  1  0
  1 20  1  0
  1 21  1  0
  1 22  1  0
  2 23  1  0
  2 24  1  0
  8 25  1  0
  9 26  1  0
 10 27  1  0
 11 28  1  0
 14 29  1  0
 16 30  1  0
 16 31  1  0
 16 32  1  0
 17 33  1  0
 18 34  1  0
M  END


  Mrv0541 05061306402D          

 19 21  0  0  0  0            999 V2000
    3.3629   -3.1605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3896    1.6387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6484   -2.7480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7054    1.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9604    0.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8985    1.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4084   -0.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0925    0.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4595   -0.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9694    1.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1624    1.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3464    0.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5214    0.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6014   -0.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2665   -0.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9339   -1.5105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9339   -0.6855    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2195   -1.9230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6484   -1.9230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  5  4  2  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  9  8  2  0  0  0  0
 11  2  1  0  0  0  0
 11  8  1  0  0  0  0
 11 10  2  0  0  0  0
 12  6  2  0  0  0  0
 13 10  1  0  0  0  0
 13 12  1  0  0  0  0
 14  7  2  0  0  0  0
 14 12  1  0  0  0  0
 15  9  1  0  0  0  0
 15 13  2  0  0  0  0
 17 14  1  0  0  0  0
 17 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 16  2  0  0  0  0
 19  3  1  0  0  0  0
 19 16  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0032758

> <DATABASE_NAME>
hmdb

> <SMILES>
CCOC(=O)N1C2=CC=CC=C2C2=C1C=CC(C)=C2

> <INCHI_IDENTIFIER>
InChI=1S/C16H15NO2/c1-3-19-16(18)17-14-7-5-4-6-12(14)13-10-11(2)8-9-15(13)17/h4-10H,3H2,1-2H3

> <INCHI_KEY>
OZYJBMQHTNVEAD-UHFFFAOYSA-N

> <FORMULA>
C16H15NO2

> <MOLECULAR_WEIGHT>
253.2958

> <EXACT_MASS>
253.110278729

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
28.53136840590627

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
ethyl 3-methyl-9H-carbazole-9-carboxylate

> <ALOGPS_LOGP>
4.09

> <JCHEM_LOGP>
3.900215278666666

> <ALOGPS_LOGS>
-4.31

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
31.23

> <JCHEM_REFRACTIVITY>
74.15590000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.25e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethyl 3-methylcarbazole-9-carboxylate

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0032758
     RDKit          3D
Ethyl 3-methyl-9H-carbazole-9-carboxylate
 34 36  0  0  0  0  0  0  0  0999 V2000
    4.4852   -1.6705    0.4783 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5917   -1.9171   -0.7002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2999   -1.3897   -0.5221 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0116   -0.0613   -0.3084 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9641    0.7480   -0.2676 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6768    0.3533   -0.1432 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3071    1.6457    0.0718 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9970    2.8314    0.1875 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3458    4.0231    0.4102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0241    4.0404    0.5212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7384    2.8794    0.4110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0642    1.6859    0.1861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5510    0.4183    0.0426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8154   -0.1225    0.0650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0044   -1.4764   -0.1145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3775   -2.0798   -0.0925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8896   -2.2418   -0.3127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5902   -1.7521   -0.3453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4303   -0.3956   -0.1631 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2098   -0.8815    0.2175 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9294   -1.3191    1.3784 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0105   -2.6246    0.7083 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0154   -1.4530   -1.6060 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4715   -2.9974   -0.9226 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0700    2.8383    0.1035 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8956    4.9571    0.5008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5214    4.9906    0.6970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8128    2.8782    0.4959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6811    0.5367    0.2283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3238   -2.9900   -0.7133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5928   -2.3888    0.9554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1205   -1.3585   -0.4847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0018   -3.3044   -0.4565 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2579   -2.4024   -0.5059 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  2  0
  4  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 17 18  1  0
 18 19  2  0
 19  6  1  0
 12  7  1  0
 19 13  1  0
  1 20  1  0
  1 21  1  0
  1 22  1  0
  2 23  1  0
  2 24  1  0
  8 25  1  0
  9 26  1  0
 10 27  1  0
 11 28  1  0
 14 29  1  0
 16 30  1  0
 16 31  1  0
 16 32  1  0
 17 33  1  0
 18 34  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       6.277  -5.900   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.727   3.059   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.944  -5.130   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.917   1.914   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.393   0.450   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.411   2.235   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.362  -0.695   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.173   0.450   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.858  -0.695   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.810   2.235   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.303   1.914   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.380   1.090   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.840   1.090   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.856  -0.374   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.364  -0.374   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.610  -2.820   0.000  0.00  0.00           C+0
HETATM   17  N   UNK     0       3.610  -1.280   0.000  0.00  0.00           N+0
HETATM   18  O   UNK     0       2.276  -3.590   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       4.944  -3.590   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2   11                                                            
CONECT    3    1   19                                                       
CONECT    4    5    6                                                       
CONECT    5    4    7                                                       
CONECT    6    4   12                                                       
CONECT    7    5   14                                                       
CONECT    8    9   11                                                       
CONECT    9    8   15                                                       
CONECT   10   11   13                                                       
CONECT   11    2    8   10                                                  
CONECT   12    6   13   14                                                  
CONECT   13   10   12   15                                                  
CONECT   14    7   12   17                                                  
CONECT   15    9   13   17                                                  
CONECT   16   17   18   19                                                  
CONECT   17   14   15   16                                                  
CONECT   18   16                                                            
CONECT   19    3   16                                                       
MASTER        0    0    0    0    0    0    0    0   19    0   42    0
END

COMPND    HMDB0032758
HETATM    1  C1  UNL     1       4.485  -1.670   0.478  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.592  -1.917  -0.700  1.00  0.00           C  
HETATM    3  O1  UNL     1       2.300  -1.390  -0.522  1.00  0.00           O  
HETATM    4  C3  UNL     1       2.012  -0.061  -0.308  1.00  0.00           C  
HETATM    5  O2  UNL     1       2.964   0.748  -0.268  1.00  0.00           O  
HETATM    6  N1  UNL     1       0.677   0.353  -0.143  1.00  0.00           N  
HETATM    7  C4  UNL     1       0.307   1.646   0.072  1.00  0.00           C  
HETATM    8  C5  UNL     1       0.997   2.831   0.187  1.00  0.00           C  
HETATM    9  C6  UNL     1       0.346   4.023   0.410  1.00  0.00           C  
HETATM   10  C7  UNL     1      -1.024   4.040   0.521  1.00  0.00           C  
HETATM   11  C8  UNL     1      -1.738   2.879   0.411  1.00  0.00           C  
HETATM   12  C9  UNL     1      -1.064   1.686   0.186  1.00  0.00           C  
HETATM   13  C10 UNL     1      -1.551   0.418   0.043  1.00  0.00           C  
HETATM   14  C11 UNL     1      -2.815  -0.122   0.065  1.00  0.00           C  
HETATM   15  C12 UNL     1      -3.004  -1.476  -0.114  1.00  0.00           C  
HETATM   16  C13 UNL     1      -4.377  -2.080  -0.092  1.00  0.00           C  
HETATM   17  C14 UNL     1      -1.890  -2.242  -0.313  1.00  0.00           C  
HETATM   18  C15 UNL     1      -0.590  -1.752  -0.345  1.00  0.00           C  
HETATM   19  C16 UNL     1      -0.430  -0.396  -0.163  1.00  0.00           C  
HETATM   20  H1  UNL     1       5.210  -0.881   0.217  1.00  0.00           H  
HETATM   21  H2  UNL     1       3.929  -1.319   1.378  1.00  0.00           H  
HETATM   22  H3  UNL     1       5.010  -2.625   0.708  1.00  0.00           H  
HETATM   23  H4  UNL     1       4.015  -1.453  -1.606  1.00  0.00           H  
HETATM   24  H5  UNL     1       3.471  -2.997  -0.923  1.00  0.00           H  
HETATM   25  H6  UNL     1       2.070   2.838   0.103  1.00  0.00           H  
HETATM   26  H7  UNL     1       0.896   4.957   0.501  1.00  0.00           H  
HETATM   27  H8  UNL     1      -1.521   4.991   0.697  1.00  0.00           H  
HETATM   28  H9  UNL     1      -2.813   2.878   0.496  1.00  0.00           H  
HETATM   29  H10 UNL     1      -3.681   0.537   0.228  1.00  0.00           H  
HETATM   30  H11 UNL     1      -4.324  -2.990  -0.713  1.00  0.00           H  
HETATM   31  H12 UNL     1      -4.593  -2.389   0.955  1.00  0.00           H  
HETATM   32  H13 UNL     1      -5.121  -1.358  -0.485  1.00  0.00           H  
HETATM   33  H14 UNL     1      -2.002  -3.304  -0.456  1.00  0.00           H  
HETATM   34  H15 UNL     1       0.258  -2.402  -0.506  1.00  0.00           H  
CONECT    1    2   20   21   22
CONECT    2    3   23   24
CONECT    3    4
CONECT    4    5    5    6
CONECT    6    7   19
CONECT    7    8    8   12
CONECT    8    9   25
CONECT    9   10   10   26
CONECT   10   11   27
CONECT   11   12   12   28
CONECT   12   13
CONECT   13   14   14   19
CONECT   14   15   29
CONECT   15   16   17   17
CONECT   16   30   31   32
CONECT   17   18   33
CONECT   18   19   19   34
END

HMDB0032758
     RDKit          3D
Ethyl 3-methyl-9H-carbazole-9-carboxylate
 34 36  0  0  0  0  0  0  0  0999 V2000
    4.4852   -1.6705    0.4783 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5917   -1.9171   -0.7002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2999   -1.3897   -0.5221 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0116   -0.0613   -0.3084 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9641    0.7480   -0.2676 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6768    0.3533   -0.1432 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3071    1.6457    0.0718 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9970    2.8314    0.1875 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3458    4.0231    0.4102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0241    4.0404    0.5212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7384    2.8794    0.4110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0642    1.6859    0.1861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5510    0.4183    0.0426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8154   -0.1225    0.0650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0044   -1.4764   -0.1145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3775   -2.0798   -0.0925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8896   -2.2418   -0.3127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5902   -1.7521   -0.3453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4303   -0.3956   -0.1631 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2098   -0.8815    0.2175 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9294   -1.3191    1.3784 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0105   -2.6246    0.7083 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0154   -1.4530   -1.6060 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4715   -2.9974   -0.9226 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0700    2.8383    0.1035 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8956    4.9571    0.5008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5214    4.9906    0.6970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8128    2.8782    0.4959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6811    0.5367    0.2283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3238   -2.9900   -0.7133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5928   -2.3888    0.9554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1205   -1.3585   -0.4847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0018   -3.3044   -0.4565 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2579   -2.4024   -0.5059 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  2  0
  4  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 17 18  1  0
 18 19  2  0
 19  6  1  0
 12  7  1  0
 19 13  1  0
  1 20  1  0
  1 21  1  0
  1 22  1  0
  2 23  1  0
  2 24  1  0
  8 25  1  0
  9 26  1  0
 10 27  1  0
 11 28  1  0
 14 29  1  0
 16 30  1  0
 16 31  1  0
 16 32  1  0
 17 33  1  0
 18 34  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Ethyl 3-methyl-9H-carbazole-9-carboxylic acid	Generator
9-Carbethoxy-3-methyl-9H-carbazole	HMDB

Chemical Formula

C₁₆H₁₅NO₂

Average Molecular Weight

253.2958

Monoisotopic Molecular Weight

253.110278729

IUPAC Name

ethyl 3-methyl-9H-carbazole-9-carboxylate

Traditional Name

ethyl 3-methylcarbazole-9-carboxylate

CAS Registry Number

Not Available

SMILES

CCOC(=O)N1C2=CC=CC=C2C2=C1C=CC(C)=C2

InChI Identifier

InChI=1S/C16H15NO2/c1-3-19-16(18)17-14-7-5-4-6-12(14)13-10-11(2)8-9-15(13)17/h4-10H,3H2,1-2H3

InChI Key

OZYJBMQHTNVEAD-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as carbazoles. Carbazoles are compounds containing a three ring system containing a pyrrole ring fused on either side to a benzene ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Indoles and derivatives

Sub Class

Carbazoles

Direct Parent

Carbazoles

Alternative Parents

Substituents

Carbazole
Indolecarboxylic acid
Indolecarboxylic acid derivative
Indole
Pyrrole-1-carboxylic acid or derivatives
Substituted pyrrole
Benzenoid
Pyrrole
Heteroaromatic compound
Carbonic acid derivative
Azacycle
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Organic oxide
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0032758)

Cellular substructure

Membrane (HMDB: HMDB0032758)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0032758)

Source

Exogenous

Food

Food (HMDB: HMDB0032758)

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Endogenous

Plant

Plant (HMDB: HMDB0032758)

Not Available

Nutrient (HMDB: HMDB0032758)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	122 - 123 °C	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
Water Solubility	0.012 g/L	ALOGPS
logP	4.09	ALOGPS
logP	3.9	ChemAxon
logS	-4.3	ALOGPS
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	31.23 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	74.16 m³·mol⁻¹	ChemAxon
Polarizability	28.53 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	160.136	31661259
DarkChem	[M-H]-	159.06	31661259
DeepCCS	[M+H]+	158.972	30932474
DeepCCS	[M-H]-	156.614	30932474
DeepCCS	[M-2H]-	189.5	30932474
DeepCCS	[M+Na]+	165.065	30932474
AllCCS	[M+H]+	156.5	32859911
AllCCS	[M+H-H2O]+	152.6	32859911
AllCCS	[M+NH4]+	160.1	32859911
AllCCS	[M+Na]+	161.2	32859911
AllCCS	[M-H]-	162.8	32859911
AllCCS	[M+Na-2H]-	162.0	32859911
AllCCS	[M+HCOO]-	161.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Ethyl 3-methyl-9H-carbazole-9-carboxylate	CCOC(=O)N1C2=CC=CC=C2C2=C1C=CC(C)=C2	3211.1	Standard polar	33892256
Ethyl 3-methyl-9H-carbazole-9-carboxylate	CCOC(=O)N1C2=CC=CC=C2C2=C1C=CC(C)=C2	2001.9	Standard non polar	33892256
Ethyl 3-methyl-9H-carbazole-9-carboxylate	CCOC(=O)N1C2=CC=CC=C2C2=C1C=CC(C)=C2	2285.4	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Ethyl 3-methyl-9H-carbazole-9-carboxylate GC-MS (Non-derivatized) - 70eV, Positive	splash10-003r-3930000000-1af0085bf35b88910bae	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ethyl 3-methyl-9H-carbazole-9-carboxylate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyl 3-methyl-9H-carbazole-9-carboxylate 10V, Positive-QTOF	splash10-0udi-0390000000-5b7efbab7704a72b46b3	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyl 3-methyl-9H-carbazole-9-carboxylate 20V, Positive-QTOF	splash10-001i-1950000000-6a0aa0c8fbb7532f853f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyl 3-methyl-9H-carbazole-9-carboxylate 40V, Positive-QTOF	splash10-001i-0900000000-5397953e5c2032e157a9	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyl 3-methyl-9H-carbazole-9-carboxylate 10V, Negative-QTOF	splash10-0udi-1190000000-6b607f8c60f2f2d48204	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyl 3-methyl-9H-carbazole-9-carboxylate 20V, Negative-QTOF	splash10-0udi-3390000000-578a95e599ff420d3ef8	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyl 3-methyl-9H-carbazole-9-carboxylate 40V, Negative-QTOF	splash10-001i-3910000000-498c5cc11b43a1c23588	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyl 3-methyl-9H-carbazole-9-carboxylate 10V, Positive-QTOF	splash10-0zfr-0190000000-d8f4bc174b499bcb41a4	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyl 3-methyl-9H-carbazole-9-carboxylate 20V, Positive-QTOF	splash10-053r-0950000000-6cd1170552d82f790d7c	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyl 3-methyl-9H-carbazole-9-carboxylate 40V, Positive-QTOF	splash10-001i-0900000000-3cde6d599e56f9238b98	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyl 3-methyl-9H-carbazole-9-carboxylate 10V, Negative-QTOF	splash10-0udi-0190000000-a3125fcc27fc98b6065c	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyl 3-methyl-9H-carbazole-9-carboxylate 20V, Negative-QTOF	splash10-0ue9-0390000000-975c83244a2bb220d16b	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyl 3-methyl-9H-carbazole-9-carboxylate 40V, Negative-QTOF	splash10-001i-0900000000-4a257e0426e9eff7782b	2021-09-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

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

FDB010725

KNApSAcK ID

C00055052

Chemspider ID

8530354

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10354902

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

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for Ethyl 3-methyl-9H-carbazole-9-carboxylate (HMDB0032758)

MOL for HMDB0032758 (Ethyl 3-methyl-9H-carbazole-9-carboxylate)

3D MOL for HMDB0032758 (Ethyl 3-methyl-9H-carbazole-9-carboxylate)

3D SDF for HMDB0032758 (Ethyl 3-methyl-9H-carbazole-9-carboxylate)

3D-SDF for HMDB0032758 (Ethyl 3-methyl-9H-carbazole-9-carboxylate)

PDB for HMDB0032758 (Ethyl 3-methyl-9H-carbazole-9-carboxylate)

3D PDB for HMDB0032758 (Ethyl 3-methyl-9H-carbazole-9-carboxylate)

SMILES for HMDB0032758 (Ethyl 3-methyl-9H-carbazole-9-carboxylate)

INCHI for HMDB0032758 (Ethyl 3-methyl-9H-carbazole-9-carboxylate)

Structure for HMDB0032758 (Ethyl 3-methyl-9H-carbazole-9-carboxylate)

3D Structure for HMDB0032758 (Ethyl 3-methyl-9H-carbazole-9-carboxylate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra