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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 01:21:14 UTC

Update Date

2021-09-26 22:58:20 UTC

HMDB ID

HMDB0248184

Secondary Accession Numbers

None

Metabolite Identification

Common Name

alpha-(Dimethylaminomethyl)-2-(3-ethyl-5-methyl-4-isoxazolyl)-1H-indole-3-methanol

Description

alpha-(Dimethylaminomethyl)-2-(3-ethyl-5-methyl-4-isoxazolyl)-1H-indole-3-methanol, also known as sari-59-801, belongs to the class of organic compounds known as 3-alkylindoles. 3-alkylindoles are compounds containing an indole moiety that carries an alkyl chain at the 3-position. Based on a literature review a small amount of articles have been published on alpha-(Dimethylaminomethyl)-2-(3-ethyl-5-methyl-4-isoxazolyl)-1H-indole-3-methanol. This compound has been identified in human blood as reported by (PMID: 31557052 ). Alpha-(dimethylaminomethyl)-2-(3-ethyl-5-methyl-4-isoxazolyl)-1h-indole-3-methanol is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically alpha-(Dimethylaminomethyl)-2-(3-ethyl-5-methyl-4-isoxazolyl)-1H-indole-3-methanol 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

HMDB0248184
     RDKit          3D
alpha-(Dimethylaminomethyl)-2-(3-ethyl-5-methyl-4-isoxazolyl)-1H-indole-3-met...
 46 48  0  0  0  0  0  0  0  0999 V2000
    3.5644   -1.7110   -1.7474 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2458   -2.2453   -1.2374 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0699   -2.0894    0.2226 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3021   -3.0733    1.1540 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0350   -2.6348    2.3307 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6281   -1.3988    2.3006 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2322   -0.5744    3.5075 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6341   -1.0097    0.9864 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2922    0.2868    0.4039 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1187    1.1578   -0.1388 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4561    2.1988   -0.7424 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8682    3.3458   -1.3948 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9706    4.2632   -1.8762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3719    4.0040   -1.6814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7779    2.8657   -1.0310 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1326    1.9159   -0.5381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0144    0.7420    0.1641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2617    0.1472    0.6565 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.6291    0.3726   -1.8490 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

  Mrv1652309112103212D          

 23 25  0  0  0  0            999 V2000
   -0.9532   -2.7631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  6 23  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0248184

> <DATABASE_NAME>
hmdb

> <SMILES>
CCC1=NOC(C)=C1C1=C(C(O)CN(C)C)C2=CC=CC=C2N1

> <INCHI_IDENTIFIER>
InChI=1S/C18H23N3O2/c1-5-13-16(11(2)23-20-13)18-17(15(22)10-21(3)4)12-8-6-7-9-14(12)19-18/h6-9,15,19,22H,5,10H2,1-4H3

> <INCHI_KEY>
GMGOZCSXMVXXRS-UHFFFAOYSA-N

> <FORMULA>
C18H23N3O2

> <MOLECULAR_WEIGHT>
313.401

> <EXACT_MASS>
313.179026993

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_POLARIZABILITY>
35.19220543545961

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(dimethylamino)-1-[2-(3-ethyl-5-methyl-1,2-oxazol-4-yl)-1H-indol-3-yl]ethan-1-ol

> <ALOGPS_LOGP>
2.85

> <JCHEM_LOGP>
2.346308858333334

> <ALOGPS_LOGS>
-3.37

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.48228352296016

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.60036836111745

> <JCHEM_PKA_STRONGEST_BASIC>
8.885587007862632

> <JCHEM_POLAR_SURFACE_AREA>
65.29

> <JCHEM_REFRACTIVITY>
92.47349999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.35e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(dimethylamino)-1-[2-(3-ethyl-5-methyl-1,2-oxazol-4-yl)-1H-indol-3-yl]ethanol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0248184
     RDKit          3D
alpha-(Dimethylaminomethyl)-2-(3-ethyl-5-methyl-4-isoxazolyl)-1H-indole-3-met...
 46 48  0  0  0  0  0  0  0  0999 V2000
    3.5644   -1.7110   -1.7474 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2458   -2.2453   -1.2374 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0699   -2.0894    0.2226 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3021   -3.0733    1.1540 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0350   -2.6348    2.3307 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6281   -1.3988    2.3006 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2322   -0.5744    3.5075 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6341   -1.0097    0.9864 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2922    0.2868    0.4039 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1187    1.1578   -0.1388 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4561    2.1988   -0.7424 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8682    3.3458   -1.3948 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9706    4.2632   -1.8762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3719    4.0040   -1.6814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7779    2.8657   -1.0310 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1326    1.9159   -0.5381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0144    0.7420    0.1641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2617    0.1472    0.6565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3948   -0.1047    1.9802 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8452   -0.8479   -0.3285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1917   -1.1012   -0.4035 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0827   -0.1813   -0.9750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7636   -2.1081    0.3882 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.5743   -2.5958   -0.1911 H   0  0  0  0  0  0  0  0  0  0  0  0
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 23 45  1  0
 23 46  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      -1.779  -5.158   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.749  -4.013   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.225  -2.549   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0      -2.689  -2.073   0.000  0.00  0.00           N+0
HETATM    5  O   UNK     0      -2.689  -0.533   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      -1.225  -0.057   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.320  -1.303   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.220  -1.303   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.126  -0.057   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.590  -0.533   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.924   0.237   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.258  -0.533   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.258  -2.073   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.924  -2.843   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.590  -2.073   0.000  0.00  0.00           C+0
HETATM   16  N   UNK     0       2.126  -2.549   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0       1.650   1.408   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.143   1.728   0.000  0.00  0.00           C+0
HETATM   19  N   UNK     0      -0.333   3.192   0.000  0.00  0.00           N+0
HETATM   20  C   UNK     0      -1.839   3.513   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.698   4.337   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       2.680   2.552   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -0.749   1.408   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    7                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   23                                                  
CONECT    7    6    3    8                                                  
CONECT    8    7    9   16                                                  
CONECT    9    8   10   17                                                  
CONECT   10    9   11   15                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   10   16                                                  
CONECT   16   15    8                                                       
CONECT   17    9   18   22                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19                                                            
CONECT   22   17                                                            
CONECT   23    6                                                            
MASTER        0    0    0    0    0    0    0    0   23    0   50    0
END

COMPND    HMDB0248184
HETATM    1  C1  UNL     1       3.564  -1.711  -1.747  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.246  -2.245  -1.237  1.00  0.00           C  
HETATM    3  C3  UNL     1       2.070  -2.089   0.223  1.00  0.00           C  
HETATM    4  N1  UNL     1       2.302  -3.073   1.154  1.00  0.00           N  
HETATM    5  O1  UNL     1       2.035  -2.635   2.331  1.00  0.00           O  
HETATM    6  C4  UNL     1       1.628  -1.399   2.301  1.00  0.00           C  
HETATM    7  C5  UNL     1       1.232  -0.574   3.508  1.00  0.00           C  
HETATM    8  C6  UNL     1       1.634  -1.010   0.986  1.00  0.00           C  
HETATM    9  C7  UNL     1       1.292   0.287   0.404  1.00  0.00           C  
HETATM   10  N2  UNL     1       2.119   1.158  -0.139  1.00  0.00           N  
HETATM   11  C8  UNL     1       1.456   2.199  -0.742  1.00  0.00           C  
HETATM   12  C9  UNL     1       1.868   3.346  -1.395  1.00  0.00           C  
HETATM   13  C10 UNL     1       0.971   4.263  -1.876  1.00  0.00           C  
HETATM   14  C11 UNL     1      -0.372   4.004  -1.681  1.00  0.00           C  
HETATM   15  C12 UNL     1      -0.778   2.866  -1.031  1.00  0.00           C  
HETATM   16  C13 UNL     1       0.133   1.916  -0.538  1.00  0.00           C  
HETATM   17  C14 UNL     1      -0.014   0.742   0.164  1.00  0.00           C  
HETATM   18  C15 UNL     1      -1.262   0.147   0.657  1.00  0.00           C  
HETATM   19  O2  UNL     1      -1.395  -0.105   1.980  1.00  0.00           O  
HETATM   20  C16 UNL     1      -1.845  -0.848  -0.329  1.00  0.00           C  
HETATM   21  N3  UNL     1      -3.192  -1.101  -0.403  1.00  0.00           N  
HETATM   22  C17 UNL     1      -4.083  -0.181  -0.975  1.00  0.00           C  
HETATM   23  C18 UNL     1      -3.764  -2.108   0.388  1.00  0.00           C  
HETATM   24  H1  UNL     1       4.406  -2.445  -1.547  1.00  0.00           H  
HETATM   25  H2  UNL     1       3.801  -0.703  -1.427  1.00  0.00           H  
HETATM   26  H3  UNL     1       3.526  -1.699  -2.885  1.00  0.00           H  
HETATM   27  H4  UNL     1       1.405  -1.741  -1.783  1.00  0.00           H  
HETATM   28  H5  UNL     1       2.216  -3.330  -1.510  1.00  0.00           H  
HETATM   29  H6  UNL     1       0.300  -0.997   3.973  1.00  0.00           H  
HETATM   30  H7  UNL     1       1.059   0.459   3.163  1.00  0.00           H  
HETATM   31  H8  UNL     1       2.058  -0.582   4.219  1.00  0.00           H  
HETATM   32  H9  UNL     1       3.162   1.167  -0.169  1.00  0.00           H  
HETATM   33  H10 UNL     1       2.925   3.522  -1.531  1.00  0.00           H  
HETATM   34  H11 UNL     1       1.297   5.182  -2.388  1.00  0.00           H  
HETATM   35  H12 UNL     1      -1.104   4.704  -2.025  1.00  0.00           H  
HETATM   36  H13 UNL     1      -1.821   2.610  -0.830  1.00  0.00           H  
HETATM   37  H14 UNL     1      -2.028   1.075   0.540  1.00  0.00           H  
HETATM   38  H15 UNL     1      -1.377   0.744   2.497  1.00  0.00           H  
HETATM   39  H16 UNL     1      -1.354  -1.846   0.035  1.00  0.00           H  
HETATM   40  H17 UNL     1      -1.388  -0.744  -1.338  1.00  0.00           H  
HETATM   41  H18 UNL     1      -4.877  -0.797  -1.509  1.00  0.00           H  
HETATM   42  H19 UNL     1      -4.654   0.489  -0.301  1.00  0.00           H  
HETATM   43  H20 UNL     1      -3.629   0.373  -1.849  1.00  0.00           H  
HETATM   44  H21 UNL     1      -4.153  -1.757   1.371  1.00  0.00           H  
HETATM   45  H22 UNL     1      -4.574  -2.596  -0.191  1.00  0.00           H  
HETATM   46  H23 UNL     1      -3.043  -2.935   0.606  1.00  0.00           H  
CONECT    1    2   24   25   26
CONECT    2    3   27   28
CONECT    3    4    4    8
CONECT    4    5
CONECT    5    6
CONECT    6    7    8    8
CONECT    7   29   30   31
CONECT    8    9
CONECT    9   10   17   17
CONECT   10   11   32
CONECT   11   12   12   16
CONECT   12   13   33
CONECT   13   14   14   34
CONECT   14   15   35
CONECT   15   16   16   36
CONECT   16   17
CONECT   17   18
CONECT   18   19   20   37
CONECT   19   38
CONECT   20   21   39   40
CONECT   21   22   23
CONECT   22   41   42   43
CONECT   23   44   45   46
END

HMDB0248184
     RDKit          3D
alpha-(Dimethylaminomethyl)-2-(3-ethyl-5-methyl-4-isoxazolyl)-1H-indole-3-met...
 46 48  0  0  0  0  0  0  0  0999 V2000
    3.5644   -1.7110   -1.7474 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2458   -2.2453   -1.2374 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0699   -2.0894    0.2226 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3021   -3.0733    1.1540 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0350   -2.6348    2.3307 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6281   -1.3988    2.3006 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2322   -0.5744    3.5075 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6341   -1.0097    0.9864 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2922    0.2868    0.4039 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1187    1.1578   -0.1388 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4561    2.1988   -0.7424 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8682    3.3458   -1.3948 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9706    4.2632   -1.8762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3719    4.0040   -1.6814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7779    2.8657   -1.0310 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1326    1.9159   -0.5381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0144    0.7420    0.1641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2617    0.1472    0.6565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3948   -0.1047    1.9802 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8452   -0.8479   -0.3285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1917   -1.1012   -0.4035 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0827   -0.1813   -0.9750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7636   -2.1081    0.3882 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4055   -2.4451   -1.5469 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8011   -0.7032   -1.4272 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5263   -1.6988   -2.8850 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4051   -1.7409   -1.7834 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2163   -3.3296   -1.5102 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3005   -0.9967    3.9731 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0586    0.4588    3.1627 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0581   -0.5816    4.2188 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1623    1.1674   -0.1692 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9252    3.5217   -1.5309 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2973    5.1816   -2.3876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1038    4.7041   -2.0254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8209    2.6100   -0.8300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0278    1.0747    0.5404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3774    0.7438    2.4966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3540   -1.8463    0.0352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3884   -0.7441   -1.3378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8770   -0.7969   -1.5090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6540    0.4890   -0.3015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6291    0.3726   -1.8490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1528   -1.7569    1.3709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5743   -2.5958   -0.1911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0427   -2.9350    0.6061 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
  8  3  1  0
 17  9  2  0
 16 11  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  2 27  1  0
  2 28  1  0
  7 29  1  0
  7 30  1  0
  7 31  1  0
 10 32  1  0
 12 33  1  0
 13 34  1  0
 14 35  1  0
 15 36  1  0
 18 37  1  0
 19 38  1  0
 20 39  1  0
 20 40  1  0
 22 41  1  0
 22 42  1  0
 22 43  1  0
 23 44  1  0
 23 45  1  0
 23 46  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
a-(Dimethylaminomethyl)-2-(3-ethyl-5-methyl-4-isoxazolyl)-1H-indole-3-methanol	Generator
Α-(dimethylaminomethyl)-2-(3-ethyl-5-methyl-4-isoxazolyl)-1H-indole-3-methanol	Generator
SARI-59-801	HMDB

Chemical Formula

C₁₈H₂₃N₃O₂

Average Molecular Weight

313.401

Monoisotopic Molecular Weight

313.179026993

IUPAC Name

2-(dimethylamino)-1-[2-(3-ethyl-5-methyl-1,2-oxazol-4-yl)-1H-indol-3-yl]ethan-1-ol

Traditional Name

2-(dimethylamino)-1-[2-(3-ethyl-5-methyl-1,2-oxazol-4-yl)-1H-indol-3-yl]ethanol

CAS Registry Number

Not Available

SMILES

CCC1=NOC(C)=C1C1=C(C(O)CN(C)C)C2=CC=CC=C2N1

InChI Identifier

InChI=1S/C18H23N3O2/c1-5-13-16(11(2)23-20-13)18-17(15(22)10-21(3)4)12-8-6-7-9-14(12)19-18/h6-9,15,19,22H,5,10H2,1-4H3

InChI Key

GMGOZCSXMVXXRS-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 3-alkylindoles. 3-Alkylindoles are compounds containing an indole moiety that carries an alkyl chain at the 3-position.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Indoles and derivatives

Sub Class

Indoles

Direct Parent

3-alkylindoles

Alternative Parents

Substituents

3-alkylindole
Aralkylamine
Benzenoid
Substituted pyrrole
Heteroaromatic compound
Pyrrole
Isoxazole
Azole
Tertiary aliphatic amine
Tertiary amine
Secondary alcohol
1,2-aminoalcohol
Oxacycle
Azacycle
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Hydrocarbon derivative
Aromatic alcohol
Organooxygen compound
Organonitrogen compound
Amine
Alcohol
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)

Source

Exogenous

Exogenous (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	2.85	ALOGPS
logP	2.35	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	13.6	ChemAxon
pKa (Strongest Basic)	8.89	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	65.29 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	92.47 m³·mol⁻¹	ChemAxon
Polarizability	35.19 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	179.305	30932474
DeepCCS	[M-H]-	176.947	30932474
DeepCCS	[M-2H]-	209.833	30932474
DeepCCS	[M+Na]+	185.398	30932474
AllCCS	[M+H]+	175.5	32859911
AllCCS	[M+H-H2O]+	172.2	32859911
AllCCS	[M+NH4]+	178.6	32859911
AllCCS	[M+Na]+	179.5	32859911
AllCCS	[M-H]-	182.9	32859911
AllCCS	[M+Na-2H]-	182.8	32859911
AllCCS	[M+HCOO]-	182.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
alpha-(Dimethylaminomethyl)-2-(3-ethyl-5-methyl-4-isoxazolyl)-1H-indole-3-methanol	CCC1=NOC(C)=C1C1=C(C(O)CN(C)C)C2=CC=CC=C2N1	3231.9	Standard polar	33892256
alpha-(Dimethylaminomethyl)-2-(3-ethyl-5-methyl-4-isoxazolyl)-1H-indole-3-methanol	CCC1=NOC(C)=C1C1=C(C(O)CN(C)C)C2=CC=CC=C2N1	2415.5	Standard non polar	33892256
alpha-(Dimethylaminomethyl)-2-(3-ethyl-5-methyl-4-isoxazolyl)-1H-indole-3-methanol	CCC1=NOC(C)=C1C1=C(C(O)CN(C)C)C2=CC=CC=C2N1	2484.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
alpha-(Dimethylaminomethyl)-2-(3-ethyl-5-methyl-4-isoxazolyl)-1H-indole-3-methanol,2TMS,isomer #1	CCC1=NOC(C)=C1C1=C(C(CN(C)C)O[Si](C)(C)C)C2=CC=CC=C2N1[Si](C)(C)C	2622.7	Semi standard non polar	33892256
alpha-(Dimethylaminomethyl)-2-(3-ethyl-5-methyl-4-isoxazolyl)-1H-indole-3-methanol,2TMS,isomer #1	CCC1=NOC(C)=C1C1=C(C(CN(C)C)O[Si](C)(C)C)C2=CC=CC=C2N1[Si](C)(C)C	2533.0	Standard non polar	33892256
alpha-(Dimethylaminomethyl)-2-(3-ethyl-5-methyl-4-isoxazolyl)-1H-indole-3-methanol,2TMS,isomer #1	CCC1=NOC(C)=C1C1=C(C(CN(C)C)O[Si](C)(C)C)C2=CC=CC=C2N1[Si](C)(C)C	3022.5	Standard polar	33892256
alpha-(Dimethylaminomethyl)-2-(3-ethyl-5-methyl-4-isoxazolyl)-1H-indole-3-methanol,2TBDMS,isomer #1	CCC1=NOC(C)=C1C1=C(C(CN(C)C)O[Si](C)(C)C(C)(C)C)C2=CC=CC=C2N1[Si](C)(C)C(C)(C)C	2939.4	Semi standard non polar	33892256
alpha-(Dimethylaminomethyl)-2-(3-ethyl-5-methyl-4-isoxazolyl)-1H-indole-3-methanol,2TBDMS,isomer #1	CCC1=NOC(C)=C1C1=C(C(CN(C)C)O[Si](C)(C)C(C)(C)C)C2=CC=CC=C2N1[Si](C)(C)C(C)(C)C	2881.4	Standard non polar	33892256
alpha-(Dimethylaminomethyl)-2-(3-ethyl-5-methyl-4-isoxazolyl)-1H-indole-3-methanol,2TBDMS,isomer #1	CCC1=NOC(C)=C1C1=C(C(CN(C)C)O[Si](C)(C)C(C)(C)C)C2=CC=CC=C2N1[Si](C)(C)C(C)(C)C	3230.4	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - alpha-(Dimethylaminomethyl)-2-(3-ethyl-5-methyl-4-isoxazolyl)-1H-indole-3-methanol GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4i-9030000000-427f75cbd0c17df749a9	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - alpha-(Dimethylaminomethyl)-2-(3-ethyl-5-methyl-4-isoxazolyl)-1H-indole-3-methanol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - alpha-(Dimethylaminomethyl)-2-(3-ethyl-5-methyl-4-isoxazolyl)-1H-indole-3-methanol GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - alpha-(Dimethylaminomethyl)-2-(3-ethyl-5-methyl-4-isoxazolyl)-1H-indole-3-methanol GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - alpha-(Dimethylaminomethyl)-2-(3-ethyl-5-methyl-4-isoxazolyl)-1H-indole-3-methanol GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - alpha-(Dimethylaminomethyl)-2-(3-ethyl-5-methyl-4-isoxazolyl)-1H-indole-3-methanol GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-03	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 - alpha-(Dimethylaminomethyl)-2-(3-ethyl-5-methyl-4-isoxazolyl)-1H-indole-3-methanol 10V, Positive-QTOF	splash10-03di-0049000000-553070ae6491ea735a1f	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha-(Dimethylaminomethyl)-2-(3-ethyl-5-methyl-4-isoxazolyl)-1H-indole-3-methanol 20V, Positive-QTOF	splash10-0gvt-1091000000-40cdb35b1042c3fdf77f	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha-(Dimethylaminomethyl)-2-(3-ethyl-5-methyl-4-isoxazolyl)-1H-indole-3-methanol 40V, Positive-QTOF	splash10-0a4r-2390000000-e617aba4d26127a134fe	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha-(Dimethylaminomethyl)-2-(3-ethyl-5-methyl-4-isoxazolyl)-1H-indole-3-methanol 10V, Negative-QTOF	splash10-03di-0009000000-69ecef2257be35db1c89	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha-(Dimethylaminomethyl)-2-(3-ethyl-5-methyl-4-isoxazolyl)-1H-indole-3-methanol 20V, Negative-QTOF	splash10-014j-1961000000-e5bc3248f1276036c371	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha-(Dimethylaminomethyl)-2-(3-ethyl-5-methyl-4-isoxazolyl)-1H-indole-3-methanol 40V, Negative-QTOF	splash10-006w-9840000000-ad524f811f741f9af5aa	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

117598

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

133298

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 alpha-(Dimethylaminomethyl)-2-(3-ethyl-5-methyl-4-isoxazolyl)-1H-indole-3-methanol (HMDB0248184)

MOL for HMDB0248184 (alpha-(Dimethylaminomethyl)-2-(3-ethyl-5-methyl-4-isoxazolyl)-1H-indole-3-methanol)

3D MOL for HMDB0248184 (alpha-(Dimethylaminomethyl)-2-(3-ethyl-5-methyl-4-isoxazolyl)-1H-indole-3-methanol)

3D SDF for HMDB0248184 (alpha-(Dimethylaminomethyl)-2-(3-ethyl-5-methyl-4-isoxazolyl)-1H-indole-3-methanol)

3D-SDF for HMDB0248184 (alpha-(Dimethylaminomethyl)-2-(3-ethyl-5-methyl-4-isoxazolyl)-1H-indole-3-methanol)

PDB for HMDB0248184 (alpha-(Dimethylaminomethyl)-2-(3-ethyl-5-methyl-4-isoxazolyl)-1H-indole-3-methanol)

3D PDB for HMDB0248184 (alpha-(Dimethylaminomethyl)-2-(3-ethyl-5-methyl-4-isoxazolyl)-1H-indole-3-methanol)

SMILES for HMDB0248184 (alpha-(Dimethylaminomethyl)-2-(3-ethyl-5-methyl-4-isoxazolyl)-1H-indole-3-methanol)

INCHI for HMDB0248184 (alpha-(Dimethylaminomethyl)-2-(3-ethyl-5-methyl-4-isoxazolyl)-1H-indole-3-methanol)

Structure for HMDB0248184 (alpha-(Dimethylaminomethyl)-2-(3-ethyl-5-methyl-4-isoxazolyl)-1H-indole-3-methanol)

3D Structure for HMDB0248184 (alpha-(Dimethylaminomethyl)-2-(3-ethyl-5-methyl-4-isoxazolyl)-1H-indole-3-methanol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra