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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 04:00:13 UTC

Update Date

2021-09-26 23:00:25 UTC

HMDB ID

HMDB0249491

Secondary Accession Numbers

None

Metabolite Identification

Common Name

1-[5-(Thiophen-2-ylmethoxy)-1H-indol-3-yl]propan-2-amine

Description

1-{5-[(thiophen-2-yl)methoxy]-1H-indol-3-yl}propan-2-amine belongs to the class of organic compounds known as serotonins. Serotonins are compounds containing a serotonin moiety, which consists of an indole that bears an aminoethyl a position 2 and a hydroxyl group at position 5. Based on a literature review very few articles have been published on 1-{5-[(thiophen-2-yl)methoxy]-1H-indol-3-yl}propan-2-amine. This compound has been identified in human blood as reported by (PMID: 31557052 ). 1-[5-(thiophen-2-ylmethoxy)-1h-indol-3-yl]propan-2-amine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 1-[5-(Thiophen-2-ylmethoxy)-1H-indol-3-yl]propan-2-amine 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

HMDB0249491
     RDKit          3D
1-[5-(Thiophen-2-ylmethoxy)-1H-indol-3-yl]propan-2-amine
 38 40  0  0  0  0  0  0  0  0999 V2000
   -4.6701   -1.9185   -0.0348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5855   -0.9690    0.4237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3390   -1.6044    0.6684 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5188    0.2060   -0.5012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4776    1.1485   -0.0925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6619    2.3236    0.6101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4840    2.9229    0.8249 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5143    2.1677    0.2768 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8507    2.3257    0.2097 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6601    1.4167   -0.4148 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0913    0.3096   -0.9942 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7960   -0.6696   -1.6468 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1715   -0.7428   -1.8425 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8758   -0.7956   -0.5184 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2107   -0.7161   -0.2400 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5808   -0.7978    1.0448 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5931   -0.9546    1.9770 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1761   -0.9827    1.0264 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2958    0.1470   -0.9272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1182    1.0561   -0.3004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2159   -2.3296    0.8414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2797   -2.7217   -0.6963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3921   -1.3193   -0.6253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9472   -0.5587    1.4068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9909   -1.4872    1.6308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2605   -2.5762    0.3273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3281   -0.1281   -1.5553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5392    0.6785   -0.5002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6212    2.6957    0.9341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3134    3.8204    1.3267 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2989    3.2042    0.6696 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7294    1.5622   -0.4584 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5799    0.0718   -2.4811 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4020   -1.6896   -2.3583 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9276   -0.5887   -1.0764 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6387   -0.7452    1.3853 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7139   -1.0392    3.0716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7431   -0.7218   -1.3913 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 11 19  1  0
 19 20  2  0
 20  5  1  0
 20  8  1  0
 18 14  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  2 24  1  0
  3 25  1  0
  3 26  1  0
  4 27  1  0
  4 28  1  0
  6 29  1  0
  7 30  1  0
  9 31  1  0
 10 32  1  0
 13 33  1  0
 13 34  1  0
 15 35  1  0
 16 36  1  0
 17 37  1  0
 19 38  1  0
M  END


  Mrv1652309112106002D          

 20 22  0  0  0  0            999 V2000
   -1.4604    1.7103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2054    0.9256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984    0.7541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -0.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -1.3654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    0.1271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    0.9521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990    1.3646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5852    2.1850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3922    2.3566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8047    1.6421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2527    1.0290    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7575    0.3126    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  7 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 15 19  1  0  0  0  0
  2 20  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0249491

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(N)CC1=CNC2=C1C=C(OCC1=CC=CS1)C=C2

> <INCHI_IDENTIFIER>
InChI=1S/C16H18N2OS/c1-11(17)7-12-9-18-16-5-4-13(8-15(12)16)19-10-14-3-2-6-20-14/h2-6,8-9,11,18H,7,10,17H2,1H3

> <INCHI_KEY>
ALFGDCNSEBJYSP-UHFFFAOYSA-N

> <FORMULA>
C16H18N2OS

> <MOLECULAR_WEIGHT>
286.39

> <EXACT_MASS>
286.113984382

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_POLARIZABILITY>
32.056960412263344

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-{5-[(thiophen-2-yl)methoxy]-1H-indol-3-yl}propan-2-amine

> <ALOGPS_LOGP>
3.64

> <JCHEM_LOGP>
3.3826956993333326

> <ALOGPS_LOGS>
-4.41

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.39767431505829

> <JCHEM_PKA_STRONGEST_BASIC>
9.982905646375723

> <JCHEM_POLAR_SURFACE_AREA>
51.04

> <JCHEM_REFRACTIVITY>
82.7574

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.12e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-[5-(thiophen-2-ylmethoxy)-1H-indol-3-yl]propan-2-amine

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0249491
     RDKit          3D
1-[5-(Thiophen-2-ylmethoxy)-1H-indol-3-yl]propan-2-amine
 38 40  0  0  0  0  0  0  0  0999 V2000
   -4.6701   -1.9185   -0.0348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5855   -0.9690    0.4237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3390   -1.6044    0.6684 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5188    0.2060   -0.5012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4776    1.1485   -0.0925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6619    2.3236    0.6101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4840    2.9229    0.8249 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5143    2.1677    0.2768 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8507    2.3257    0.2097 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6601    1.4167   -0.4148 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0913    0.3096   -0.9942 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7960   -0.6696   -1.6468 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1715   -0.7428   -1.8425 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8758   -0.7956   -0.5184 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2107   -0.7161   -0.2400 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5808   -0.7978    1.0448 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5931   -0.9546    1.9770 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1761   -0.9827    1.0264 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2958    0.1470   -0.9272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1182    1.0561   -0.3004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2159   -2.3296    0.8414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2797   -2.7217   -0.6963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3921   -1.3193   -0.6253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9472   -0.5587    1.4068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9909   -1.4872    1.6308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2605   -2.5762    0.3273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3281   -0.1281   -1.5553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5392    0.6785   -0.5002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6212    2.6957    0.9341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3134    3.8204    1.3267 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2989    3.2042    0.6696 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7294    1.5622   -0.4584 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5799    0.0718   -2.4811 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4020   -1.6896   -2.3583 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9276   -0.5887   -1.0764 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6387   -0.7452    1.3853 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7139   -1.0392    3.0716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7431   -0.7218   -1.3913 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 11 19  1  0
 19 20  2  0
 20  5  1  0
 20  8  1  0
 18 14  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  2 24  1  0
  3 25  1  0
  3 26  1  0
  4 27  1  0
  4 28  1  0
  6 29  1  0
  7 30  1  0
  9 31  1  0
 10 32  1  0
 13 33  1  0
 13 34  1  0
 15 35  1  0
 16 36  1  0
 17 37  1  0
 19 38  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      -2.726   3.192   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.250   1.728   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.744   1.408   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.268  -0.057   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.173  -1.303   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0      -0.268  -2.549   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0       1.197  -2.073   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.197  -0.533   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.530   0.237   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.864  -0.533   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.864  -2.073   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.530  -2.843   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       5.198   0.237   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       5.198   1.777   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.531   2.547   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.692   4.079   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.199   4.399   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.969   3.065   0.000  0.00  0.00           C+0
HETATM   19  S   UNK     0       7.938   1.921   0.000  0.00  0.00           S+0
HETATM   20  N   UNK     0      -3.281   0.583   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3   20                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    8                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8   12                                                  
CONECT    8    7    4    9                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   13                                                  
CONECT   11   10   12                                                       
CONECT   12   11    7                                                       
CONECT   13   10   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   19                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   15                                                       
CONECT   20    2                                                            
MASTER        0    0    0    0    0    0    0    0   20    0   44    0
END

COMPND    HMDB0249491
HETATM    1  C1  UNL     1      -4.670  -1.918  -0.035  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.586  -0.969   0.424  1.00  0.00           C  
HETATM    3  N1  UNL     1      -2.339  -1.604   0.668  1.00  0.00           N  
HETATM    4  C3  UNL     1      -3.519   0.206  -0.501  1.00  0.00           C  
HETATM    5  C4  UNL     1      -2.478   1.148  -0.093  1.00  0.00           C  
HETATM    6  C5  UNL     1      -2.662   2.324   0.610  1.00  0.00           C  
HETATM    7  N2  UNL     1      -1.484   2.923   0.825  1.00  0.00           N  
HETATM    8  C6  UNL     1      -0.514   2.168   0.277  1.00  0.00           C  
HETATM    9  C7  UNL     1       0.851   2.326   0.210  1.00  0.00           C  
HETATM   10  C8  UNL     1       1.660   1.417  -0.415  1.00  0.00           C  
HETATM   11  C9  UNL     1       1.091   0.310  -0.994  1.00  0.00           C  
HETATM   12  O1  UNL     1       1.796  -0.670  -1.647  1.00  0.00           O  
HETATM   13  C10 UNL     1       3.171  -0.743  -1.843  1.00  0.00           C  
HETATM   14  C11 UNL     1       3.876  -0.796  -0.518  1.00  0.00           C  
HETATM   15  C12 UNL     1       5.211  -0.716  -0.240  1.00  0.00           C  
HETATM   16  C13 UNL     1       5.581  -0.798   1.045  1.00  0.00           C  
HETATM   17  C14 UNL     1       4.593  -0.955   1.977  1.00  0.00           C  
HETATM   18  S1  UNL     1       3.176  -0.983   1.026  1.00  0.00           S  
HETATM   19  C15 UNL     1      -0.296   0.147  -0.927  1.00  0.00           C  
HETATM   20  C16 UNL     1      -1.118   1.056  -0.300  1.00  0.00           C  
HETATM   21  H1  UNL     1      -5.216  -2.330   0.841  1.00  0.00           H  
HETATM   22  H2  UNL     1      -4.280  -2.722  -0.696  1.00  0.00           H  
HETATM   23  H3  UNL     1      -5.392  -1.319  -0.625  1.00  0.00           H  
HETATM   24  H4  UNL     1      -3.947  -0.559   1.407  1.00  0.00           H  
HETATM   25  H5  UNL     1      -1.991  -1.487   1.631  1.00  0.00           H  
HETATM   26  H6  UNL     1      -2.261  -2.576   0.327  1.00  0.00           H  
HETATM   27  H7  UNL     1      -3.328  -0.128  -1.555  1.00  0.00           H  
HETATM   28  H8  UNL     1      -4.539   0.678  -0.500  1.00  0.00           H  
HETATM   29  H9  UNL     1      -3.621   2.696   0.934  1.00  0.00           H  
HETATM   30  H10 UNL     1      -1.313   3.820   1.327  1.00  0.00           H  
HETATM   31  H11 UNL     1       1.299   3.204   0.670  1.00  0.00           H  
HETATM   32  H12 UNL     1       2.729   1.562  -0.458  1.00  0.00           H  
HETATM   33  H13 UNL     1       3.580   0.072  -2.481  1.00  0.00           H  
HETATM   34  H14 UNL     1       3.402  -1.690  -2.358  1.00  0.00           H  
HETATM   35  H15 UNL     1       5.928  -0.589  -1.076  1.00  0.00           H  
HETATM   36  H16 UNL     1       6.639  -0.745   1.385  1.00  0.00           H  
HETATM   37  H17 UNL     1       4.714  -1.039   3.072  1.00  0.00           H  
HETATM   38  H18 UNL     1      -0.743  -0.722  -1.391  1.00  0.00           H  
CONECT    1    2   21   22   23
CONECT    2    3    4   24
CONECT    3   25   26
CONECT    4    5   27   28
CONECT    5    6    6   20
CONECT    6    7   29
CONECT    7    8   30
CONECT    8    9    9   20
CONECT    9   10   31
CONECT   10   11   11   32
CONECT   11   12   19
CONECT   12   13
CONECT   13   14   33   34
CONECT   14   15   15   18
CONECT   15   16   35
CONECT   16   17   17   36
CONECT   17   18   37
CONECT   19   20   20   38
END

HMDB0249491
     RDKit          3D
1-[5-(Thiophen-2-ylmethoxy)-1H-indol-3-yl]propan-2-amine
 38 40  0  0  0  0  0  0  0  0999 V2000
   -4.6701   -1.9185   -0.0348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5855   -0.9690    0.4237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3390   -1.6044    0.6684 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5188    0.2060   -0.5012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4776    1.1485   -0.0925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6619    2.3236    0.6101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4840    2.9229    0.8249 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5143    2.1677    0.2768 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8507    2.3257    0.2097 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6601    1.4167   -0.4148 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0913    0.3096   -0.9942 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7960   -0.6696   -1.6468 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1715   -0.7428   -1.8425 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8758   -0.7956   -0.5184 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2107   -0.7161   -0.2400 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5808   -0.7978    1.0448 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5931   -0.9546    1.9770 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1761   -0.9827    1.0264 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2958    0.1470   -0.9272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1182    1.0561   -0.3004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2159   -2.3296    0.8414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2797   -2.7217   -0.6963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3921   -1.3193   -0.6253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9472   -0.5587    1.4068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9909   -1.4872    1.6308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2605   -2.5762    0.3273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3281   -0.1281   -1.5553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5392    0.6785   -0.5002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6212    2.6957    0.9341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3134    3.8204    1.3267 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2989    3.2042    0.6696 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7294    1.5622   -0.4584 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5799    0.0718   -2.4811 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4020   -1.6896   -2.3583 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9276   -0.5887   -1.0764 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6387   -0.7452    1.3853 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7139   -1.0392    3.0716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7431   -0.7218   -1.3913 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 11 19  1  0
 19 20  2  0
 20  5  1  0
 20  8  1  0
 18 14  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  2 24  1  0
  3 25  1  0
  3 26  1  0
  4 27  1  0
  4 28  1  0
  6 29  1  0
  7 30  1  0
  9 31  1  0
 10 32  1  0
 13 33  1  0
 13 34  1  0
 15 35  1  0
 16 36  1  0
 17 37  1  0
 19 38  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
1-(5-(2-Thenyloxy)-1H-indol-3-yl)propan-2-amine	MeSH

Chemical Formula

C₁₆H₁₈N₂OS

Average Molecular Weight

286.39

Monoisotopic Molecular Weight

286.113984382

IUPAC Name

1-{5-[(thiophen-2-yl)methoxy]-1H-indol-3-yl}propan-2-amine

Traditional Name

1-[5-(thiophen-2-ylmethoxy)-1H-indol-3-yl]propan-2-amine

CAS Registry Number

Not Available

SMILES

CC(N)CC1=CNC2=C1C=C(OCC1=CC=CS1)C=C2

InChI Identifier

InChI=1S/C16H18N2OS/c1-11(17)7-12-9-18-16-5-4-13(8-15(12)16)19-10-14-3-2-6-20-14/h2-6,8-9,11,18H,7,10,17H2,1H3

InChI Key

ALFGDCNSEBJYSP-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as serotonins. Serotonins are compounds containing a serotonin moiety, which consists of an indole that bears an aminoethyl a position 2 and a hydroxyl group at position 5.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Indoles and derivatives

Sub Class

Tryptamines and derivatives

Direct Parent

Serotonins

Alternative Parents

Substituents

Serotonin
3-alkylindole
Indole
Alkyl aryl ether
Aralkylamine
Substituted pyrrole
Benzenoid
Pyrrole
Heteroaromatic compound
Thiophene
Ether
Azacycle
Organopnictogen compound
Primary amine
Organooxygen compound
Organonitrogen compound
Primary aliphatic amine
Organic oxygen compound
Organic nitrogen compound
Hydrocarbon derivative
Amine
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	3.64	ALOGPS
logP	3.38	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	17.4	ChemAxon
pKa (Strongest Basic)	9.98	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	51.04 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	82.76 m³·mol⁻¹	ChemAxon
Polarizability	32.06 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]+	164.346	30932474
DeepCCS	[M-H]-	161.989	30932474
DeepCCS	[M-2H]-	194.874	30932474
DeepCCS	[M+Na]+	170.44	30932474
AllCCS	[M+H]+	167.8	32859911
AllCCS	[M+H-H2O]+	164.3	32859911
AllCCS	[M+NH4]+	171.0	32859911
AllCCS	[M+Na]+	171.9	32859911
AllCCS	[M-H]-	171.4	32859911
AllCCS	[M+Na-2H]-	171.1	32859911
AllCCS	[M+HCOO]-	170.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
1-[5-(Thiophen-2-ylmethoxy)-1H-indol-3-yl]propan-2-amine	CC(N)CC1=CNC2=C1C=C(OCC1=CC=CS1)C=C2	3772.3	Standard polar	33892256
1-[5-(Thiophen-2-ylmethoxy)-1H-indol-3-yl]propan-2-amine	CC(N)CC1=CNC2=C1C=C(OCC1=CC=CS1)C=C2	2482.2	Standard non polar	33892256
1-[5-(Thiophen-2-ylmethoxy)-1H-indol-3-yl]propan-2-amine	CC(N)CC1=CNC2=C1C=C(OCC1=CC=CS1)C=C2	2706.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
1-[5-(Thiophen-2-ylmethoxy)-1H-indol-3-yl]propan-2-amine,1TMS,isomer #1	CC(CC1=C[NH]C2=CC=C(OCC3=CC=CS3)C=C12)N[Si](C)(C)C	2653.2	Semi standard non polar	33892256
1-[5-(Thiophen-2-ylmethoxy)-1H-indol-3-yl]propan-2-amine,1TMS,isomer #1	CC(CC1=C[NH]C2=CC=C(OCC3=CC=CS3)C=C12)N[Si](C)(C)C	2679.3	Standard non polar	33892256
1-[5-(Thiophen-2-ylmethoxy)-1H-indol-3-yl]propan-2-amine,1TMS,isomer #1	CC(CC1=C[NH]C2=CC=C(OCC3=CC=CS3)C=C12)N[Si](C)(C)C	3404.8	Standard polar	33892256
1-[5-(Thiophen-2-ylmethoxy)-1H-indol-3-yl]propan-2-amine,1TMS,isomer #2	CC(N)CC1=CN([Si](C)(C)C)C2=CC=C(OCC3=CC=CS3)C=C12	2630.7	Semi standard non polar	33892256
1-[5-(Thiophen-2-ylmethoxy)-1H-indol-3-yl]propan-2-amine,1TMS,isomer #2	CC(N)CC1=CN([Si](C)(C)C)C2=CC=C(OCC3=CC=CS3)C=C12	2700.5	Standard non polar	33892256
1-[5-(Thiophen-2-ylmethoxy)-1H-indol-3-yl]propan-2-amine,1TMS,isomer #2	CC(N)CC1=CN([Si](C)(C)C)C2=CC=C(OCC3=CC=CS3)C=C12	3524.7	Standard polar	33892256
1-[5-(Thiophen-2-ylmethoxy)-1H-indol-3-yl]propan-2-amine,2TMS,isomer #1	CC(CC1=CN([Si](C)(C)C)C2=CC=C(OCC3=CC=CS3)C=C12)N[Si](C)(C)C	2693.6	Semi standard non polar	33892256
1-[5-(Thiophen-2-ylmethoxy)-1H-indol-3-yl]propan-2-amine,2TMS,isomer #1	CC(CC1=CN([Si](C)(C)C)C2=CC=C(OCC3=CC=CS3)C=C12)N[Si](C)(C)C	2751.3	Standard non polar	33892256
1-[5-(Thiophen-2-ylmethoxy)-1H-indol-3-yl]propan-2-amine,2TMS,isomer #1	CC(CC1=CN([Si](C)(C)C)C2=CC=C(OCC3=CC=CS3)C=C12)N[Si](C)(C)C	3115.1	Standard polar	33892256
1-[5-(Thiophen-2-ylmethoxy)-1H-indol-3-yl]propan-2-amine,2TMS,isomer #2	CC(CC1=C[NH]C2=CC=C(OCC3=CC=CS3)C=C12)N([Si](C)(C)C)[Si](C)(C)C	2820.9	Semi standard non polar	33892256
1-[5-(Thiophen-2-ylmethoxy)-1H-indol-3-yl]propan-2-amine,2TMS,isomer #2	CC(CC1=C[NH]C2=CC=C(OCC3=CC=CS3)C=C12)N([Si](C)(C)C)[Si](C)(C)C	2887.9	Standard non polar	33892256
1-[5-(Thiophen-2-ylmethoxy)-1H-indol-3-yl]propan-2-amine,2TMS,isomer #2	CC(CC1=C[NH]C2=CC=C(OCC3=CC=CS3)C=C12)N([Si](C)(C)C)[Si](C)(C)C	3276.7	Standard polar	33892256
1-[5-(Thiophen-2-ylmethoxy)-1H-indol-3-yl]propan-2-amine,3TMS,isomer #1	CC(CC1=CN([Si](C)(C)C)C2=CC=C(OCC3=CC=CS3)C=C12)N([Si](C)(C)C)[Si](C)(C)C	2901.0	Semi standard non polar	33892256
1-[5-(Thiophen-2-ylmethoxy)-1H-indol-3-yl]propan-2-amine,3TMS,isomer #1	CC(CC1=CN([Si](C)(C)C)C2=CC=C(OCC3=CC=CS3)C=C12)N([Si](C)(C)C)[Si](C)(C)C	2929.9	Standard non polar	33892256
1-[5-(Thiophen-2-ylmethoxy)-1H-indol-3-yl]propan-2-amine,3TMS,isomer #1	CC(CC1=CN([Si](C)(C)C)C2=CC=C(OCC3=CC=CS3)C=C12)N([Si](C)(C)C)[Si](C)(C)C	3039.5	Standard polar	33892256
1-[5-(Thiophen-2-ylmethoxy)-1H-indol-3-yl]propan-2-amine,1TBDMS,isomer #1	CC(CC1=C[NH]C2=CC=C(OCC3=CC=CS3)C=C12)N[Si](C)(C)C(C)(C)C	2895.1	Semi standard non polar	33892256
1-[5-(Thiophen-2-ylmethoxy)-1H-indol-3-yl]propan-2-amine,1TBDMS,isomer #1	CC(CC1=C[NH]C2=CC=C(OCC3=CC=CS3)C=C12)N[Si](C)(C)C(C)(C)C	2912.7	Standard non polar	33892256
1-[5-(Thiophen-2-ylmethoxy)-1H-indol-3-yl]propan-2-amine,1TBDMS,isomer #1	CC(CC1=C[NH]C2=CC=C(OCC3=CC=CS3)C=C12)N[Si](C)(C)C(C)(C)C	3449.1	Standard polar	33892256
1-[5-(Thiophen-2-ylmethoxy)-1H-indol-3-yl]propan-2-amine,1TBDMS,isomer #2	CC(N)CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=C(OCC3=CC=CS3)C=C12	2836.6	Semi standard non polar	33892256
1-[5-(Thiophen-2-ylmethoxy)-1H-indol-3-yl]propan-2-amine,1TBDMS,isomer #2	CC(N)CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=C(OCC3=CC=CS3)C=C12	2888.0	Standard non polar	33892256
1-[5-(Thiophen-2-ylmethoxy)-1H-indol-3-yl]propan-2-amine,1TBDMS,isomer #2	CC(N)CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=C(OCC3=CC=CS3)C=C12	3546.4	Standard polar	33892256
1-[5-(Thiophen-2-ylmethoxy)-1H-indol-3-yl]propan-2-amine,2TBDMS,isomer #1	CC(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=C(OCC3=CC=CS3)C=C12)N[Si](C)(C)C(C)(C)C	3123.6	Semi standard non polar	33892256
1-[5-(Thiophen-2-ylmethoxy)-1H-indol-3-yl]propan-2-amine,2TBDMS,isomer #1	CC(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=C(OCC3=CC=CS3)C=C12)N[Si](C)(C)C(C)(C)C	3175.8	Standard non polar	33892256
1-[5-(Thiophen-2-ylmethoxy)-1H-indol-3-yl]propan-2-amine,2TBDMS,isomer #1	CC(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=C(OCC3=CC=CS3)C=C12)N[Si](C)(C)C(C)(C)C	3253.4	Standard polar	33892256
1-[5-(Thiophen-2-ylmethoxy)-1H-indol-3-yl]propan-2-amine,2TBDMS,isomer #2	CC(CC1=C[NH]C2=CC=C(OCC3=CC=CS3)C=C12)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3288.0	Semi standard non polar	33892256
1-[5-(Thiophen-2-ylmethoxy)-1H-indol-3-yl]propan-2-amine,2TBDMS,isomer #2	CC(CC1=C[NH]C2=CC=C(OCC3=CC=CS3)C=C12)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3309.6	Standard non polar	33892256
1-[5-(Thiophen-2-ylmethoxy)-1H-indol-3-yl]propan-2-amine,2TBDMS,isomer #2	CC(CC1=C[NH]C2=CC=C(OCC3=CC=CS3)C=C12)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3326.1	Standard polar	33892256
1-[5-(Thiophen-2-ylmethoxy)-1H-indol-3-yl]propan-2-amine,3TBDMS,isomer #1	CC(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=C(OCC3=CC=CS3)C=C12)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3509.8	Semi standard non polar	33892256
1-[5-(Thiophen-2-ylmethoxy)-1H-indol-3-yl]propan-2-amine,3TBDMS,isomer #1	CC(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=C(OCC3=CC=CS3)C=C12)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3483.5	Standard non polar	33892256
1-[5-(Thiophen-2-ylmethoxy)-1H-indol-3-yl]propan-2-amine,3TBDMS,isomer #1	CC(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=C(OCC3=CC=CS3)C=C12)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3213.4	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 1-[5-(Thiophen-2-ylmethoxy)-1H-indol-3-yl]propan-2-amine GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-9220000000-ac1167af466c23083446	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-[5-(Thiophen-2-ylmethoxy)-1H-indol-3-yl]propan-2-amine 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 - 1-[5-(Thiophen-2-ylmethoxy)-1H-indol-3-yl]propan-2-amine 10V, Positive-QTOF	splash10-00dr-0090000000-943560e69d9c764b9ac3	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-[5-(Thiophen-2-ylmethoxy)-1H-indol-3-yl]propan-2-amine 20V, Positive-QTOF	splash10-00di-0090000000-f760846e53e003d48326	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-[5-(Thiophen-2-ylmethoxy)-1H-indol-3-yl]propan-2-amine 40V, Positive-QTOF	splash10-0002-6960000000-bcac3432f2bdc5662916	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-[5-(Thiophen-2-ylmethoxy)-1H-indol-3-yl]propan-2-amine 10V, Negative-QTOF	splash10-00kr-0090000000-e7900f90b2c5ed790f61	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-[5-(Thiophen-2-ylmethoxy)-1H-indol-3-yl]propan-2-amine 20V, Negative-QTOF	splash10-001v-9360000000-87a1ce7dd54a792c8e82	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-[5-(Thiophen-2-ylmethoxy)-1H-indol-3-yl]propan-2-amine 40V, Negative-QTOF	splash10-001i-2900000000-adeafed4ea190aec0a63	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

3491208

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

4284720

PDB ID

Not Available

ChEBI ID

91556

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 1-[5-(Thiophen-2-ylmethoxy)-1H-indol-3-yl]propan-2-amine (HMDB0249491)

MOL for HMDB0249491 (1-[5-(Thiophen-2-ylmethoxy)-1H-indol-3-yl]propan-2-amine)

3D MOL for HMDB0249491 (1-[5-(Thiophen-2-ylmethoxy)-1H-indol-3-yl]propan-2-amine)

3D SDF for HMDB0249491 (1-[5-(Thiophen-2-ylmethoxy)-1H-indol-3-yl]propan-2-amine)

3D-SDF for HMDB0249491 (1-[5-(Thiophen-2-ylmethoxy)-1H-indol-3-yl]propan-2-amine)

PDB for HMDB0249491 (1-[5-(Thiophen-2-ylmethoxy)-1H-indol-3-yl]propan-2-amine)

3D PDB for HMDB0249491 (1-[5-(Thiophen-2-ylmethoxy)-1H-indol-3-yl]propan-2-amine)

SMILES for HMDB0249491 (1-[5-(Thiophen-2-ylmethoxy)-1H-indol-3-yl]propan-2-amine)

INCHI for HMDB0249491 (1-[5-(Thiophen-2-ylmethoxy)-1H-indol-3-yl]propan-2-amine)

Structure for HMDB0249491 (1-[5-(Thiophen-2-ylmethoxy)-1H-indol-3-yl]propan-2-amine)

3D Structure for HMDB0249491 (1-[5-(Thiophen-2-ylmethoxy)-1H-indol-3-yl]propan-2-amine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra