Hmdb loader

Showing metabocard for 1-Methyl-3-(2-thiazolyl)-1H-indole (HMDB0034965)

Jump To Section:
IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 19:54:01 UTC
Update Date2022-03-07 02:54:18 UTC
HMDB IDHMDB0034965
Secondary Accession Numbers
  • HMDB34965
Metabolite Identification
Common Name1-Methyl-3-(2-thiazolyl)-1H-indole
Description1-Methyl-3-(2-thiazolyl)-1H-indole belongs to the class of organic compounds known as n-alkylindoles. N-alkylindoles are compounds containing an indole moiety that carries an alkyl chain at the 1-position. 1-Methyl-3-(2-thiazolyl)-1H-indole has been detected, but not quantified in, fruits and herbs and spices. This could make 1-methyl-3-(2-thiazolyl)-1H-indole a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 1-Methyl-3-(2-thiazolyl)-1H-indole.
Structure
Data?1563862643
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0034965 (1-Methyl-3-(2-thiazolyl)-1H-indole)


  Mrv0541 05061308102D          

 15 17  0  0  0  0            999 V2000
    0.8838    2.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0992   -1.0091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838   -1.2640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838    0.0709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0992   -0.1841    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3687   -0.5966    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  7  6  2  0  0  0  0
  9  4  2  0  0  0  0
 10  8  2  0  0  0  0
 10  9  1  0  0  0  0
 11  5  2  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 13  6  1  0  0  0  0
 13 12  2  0  0  0  0
 14  1  1  0  0  0  0
 14  8  1  0  0  0  0
 14 11  1  0  0  0  0
 15  7  1  0  0  0  0
 15 12  1  0  0  0  0
M  END
Download

3D MOL for HMDB0034965 (1-Methyl-3-(2-thiazolyl)-1H-indole)

HMDB0034965
     RDKit          3D
1-Methyl-3-(2-thiazolyl)-1H-indole
 25 27  0  0  0  0  0  0  0  0999 V2000
   -2.8318   -1.8151   -0.8825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6175   -1.0838   -0.5288 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3480   -1.4635   -0.7654 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5157   -0.5291   -0.2943 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9963   -0.5687   -0.3565 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8575    0.3312    0.0964 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1234    0.1346   -0.0430 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5330   -1.0176   -0.6651 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0266   -1.7589   -1.0160 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2224    0.4835    0.2629 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1342    1.6631    0.8780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8686    2.4862    1.3422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2014    2.1485    1.2003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5127    0.9581    0.5782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5379    0.1034    0.0981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1873   -2.4435   -0.0390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5689   -2.4916   -1.7086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6325   -1.1115   -1.2055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0683   -2.3828   -1.2603 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8859    0.8576    0.3189 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5696   -1.3436   -0.8667 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1507    1.9935    1.0248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6395    3.4149    1.8279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0015    2.7940    1.5647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5547    0.6411    0.4393 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  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  4 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15  2  1  0
  9  5  1  0
 15 10  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  3 19  1  0
  7 20  1  0
  8 21  1  0
 11 22  1  0
 12 23  1  0
 13 24  1  0
 14 25  1  0
M  END
Download

3D SDF for HMDB0034965 (1-Methyl-3-(2-thiazolyl)-1H-indole)


  Mrv0541 05061308102D          

 15 17  0  0  0  0            999 V2000
    0.8838    2.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0992   -1.0091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838   -1.2640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838    0.0709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0992   -0.1841    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3687   -0.5966    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  7  6  2  0  0  0  0
  9  4  2  0  0  0  0
 10  8  2  0  0  0  0
 10  9  1  0  0  0  0
 11  5  2  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 13  6  1  0  0  0  0
 13 12  2  0  0  0  0
 14  1  1  0  0  0  0
 14  8  1  0  0  0  0
 14 11  1  0  0  0  0
 15  7  1  0  0  0  0
 15 12  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0034965

> <DATABASE_NAME>
hmdb

> <SMILES>
CN1C=C(C2=NC=CS2)C2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C12H10N2S/c1-14-8-10(12-13-6-7-15-12)9-4-2-3-5-11(9)14/h2-8H,1H3

> <INCHI_KEY>
UZRNJZSSOYHALG-UHFFFAOYSA-N

> <FORMULA>
C12H10N2S

> <MOLECULAR_WEIGHT>
214.286

> <EXACT_MASS>
214.05646902

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
23.295220925502548

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-methyl-3-(1,3-thiazol-2-yl)-1H-indole

> <ALOGPS_LOGP>
3.14

> <JCHEM_LOGP>
2.9792469043333334

> <ALOGPS_LOGS>
-3.08

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
2.3836543934195817

> <JCHEM_POLAR_SURFACE_AREA>
17.82

> <JCHEM_REFRACTIVITY>
72.35119999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.79e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-methyl-3-(1,3-thiazol-2-yl)indole

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0034965 (1-Methyl-3-(2-thiazolyl)-1H-indole)

HMDB0034965
     RDKit          3D
1-Methyl-3-(2-thiazolyl)-1H-indole
 25 27  0  0  0  0  0  0  0  0999 V2000
   -2.8318   -1.8151   -0.8825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6175   -1.0838   -0.5288 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3480   -1.4635   -0.7654 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5157   -0.5291   -0.2943 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9963   -0.5687   -0.3565 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8575    0.3312    0.0964 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1234    0.1346   -0.0430 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5330   -1.0176   -0.6651 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0266   -1.7589   -1.0160 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2224    0.4835    0.2629 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1342    1.6631    0.8780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8686    2.4862    1.3422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2014    2.1485    1.2003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5127    0.9581    0.5782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5379    0.1034    0.0981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1873   -2.4435   -0.0390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5689   -2.4916   -1.7086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6325   -1.1115   -1.2055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0683   -2.3828   -1.2603 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8859    0.8576    0.3189 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5696   -1.3436   -0.8667 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1507    1.9935    1.0248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6395    3.4149    1.8279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0015    2.7940    1.5647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5547    0.6411    0.4393 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  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  4 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15  2  1  0
  9  5  1  0
 15 10  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  3 19  1  0
  7 20  1  0
  8 21  1  0
 11 22  1  0
 12 23  1  0
 13 24  1  0
 14 25  1  0
M  END
Download

PDB for HMDB0034965 (1-Methyl-3-(2-thiazolyl)-1H-indole)

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       1.650   5.553   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.258   2.073   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.258   3.613   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.924   1.303   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.924   4.383   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.185  -1.884   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.650  -2.359   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.220   2.843   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.590   2.073   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.126   1.597   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.590   3.613   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.650   0.132   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0       0.185  -0.344   0.000  0.00  0.00           N+0
HETATM   14  N   UNK     0       2.126   4.089   0.000  0.00  0.00           N+0
HETATM   15  S   UNK     0       2.555  -1.114   0.000  0.00  0.00           S+0
CONECT    1   14                                                            
CONECT    2    3    4                                                       
CONECT    3    2    5                                                       
CONECT    4    2    9                                                       
CONECT    5    3   11                                                       
CONECT    6    7   13                                                       
CONECT    7    6   15                                                       
CONECT    8   10   14                                                       
CONECT    9    4   10   11                                                  
CONECT   10    8    9   12                                                  
CONECT   11    5    9   14                                                  
CONECT   12   10   13   15                                                  
CONECT   13    6   12                                                       
CONECT   14    1    8   11                                                  
CONECT   15    7   12                                                       
MASTER        0    0    0    0    0    0    0    0   15    0   34    0
END
Download

3D PDB for HMDB0034965 (1-Methyl-3-(2-thiazolyl)-1H-indole)

COMPND    HMDB0034965
HETATM    1  C1  UNL     1      -2.832  -1.815  -0.882  1.00  0.00           C  
HETATM    2  N1  UNL     1      -1.617  -1.084  -0.529  1.00  0.00           N  
HETATM    3  C2  UNL     1      -0.348  -1.463  -0.765  1.00  0.00           C  
HETATM    4  C3  UNL     1       0.516  -0.529  -0.294  1.00  0.00           C  
HETATM    5  C4  UNL     1       1.996  -0.569  -0.357  1.00  0.00           C  
HETATM    6  N2  UNL     1       2.857   0.331   0.096  1.00  0.00           N  
HETATM    7  C5  UNL     1       4.123   0.135  -0.043  1.00  0.00           C  
HETATM    8  C6  UNL     1       4.533  -1.018  -0.665  1.00  0.00           C  
HETATM    9  S1  UNL     1       3.027  -1.759  -1.016  1.00  0.00           S  
HETATM   10  C7  UNL     1      -0.222   0.483   0.263  1.00  0.00           C  
HETATM   11  C8  UNL     1       0.134   1.663   0.878  1.00  0.00           C  
HETATM   12  C9  UNL     1      -0.869   2.486   1.342  1.00  0.00           C  
HETATM   13  C10 UNL     1      -2.201   2.148   1.200  1.00  0.00           C  
HETATM   14  C11 UNL     1      -2.513   0.958   0.578  1.00  0.00           C  
HETATM   15  C12 UNL     1      -1.538   0.103   0.098  1.00  0.00           C  
HETATM   16  H1  UNL     1      -3.187  -2.443  -0.039  1.00  0.00           H  
HETATM   17  H2  UNL     1      -2.569  -2.492  -1.709  1.00  0.00           H  
HETATM   18  H3  UNL     1      -3.632  -1.111  -1.205  1.00  0.00           H  
HETATM   19  H4  UNL     1      -0.068  -2.383  -1.260  1.00  0.00           H  
HETATM   20  H5  UNL     1       4.886   0.858   0.319  1.00  0.00           H  
HETATM   21  H6  UNL     1       5.570  -1.344  -0.867  1.00  0.00           H  
HETATM   22  H7  UNL     1       1.151   1.994   1.025  1.00  0.00           H  
HETATM   23  H8  UNL     1      -0.640   3.415   1.828  1.00  0.00           H  
HETATM   24  H9  UNL     1      -3.001   2.794   1.565  1.00  0.00           H  
HETATM   25  H10 UNL     1      -3.555   0.641   0.439  1.00  0.00           H  
CONECT    1    2   16   17   18
CONECT    2    3   15
CONECT    3    4    4   19
CONECT    4    5   10
CONECT    5    6    6    9
CONECT    6    7
CONECT    7    8    8   20
CONECT    8    9   21
CONECT   10   11   11   15
CONECT   11   12   22
CONECT   12   13   13   23
CONECT   13   14   24
CONECT   14   15   15   25
END
Download

SMILES for HMDB0034965 (1-Methyl-3-(2-thiazolyl)-1H-indole)

CN1C=C(C2=NC=CS2)C2=CC=CC=C12
Download

INCHI for HMDB0034965 (1-Methyl-3-(2-thiazolyl)-1H-indole)

InChI=1S/C12H10N2S/c1-14-8-10(12-13-6-7-15-12)9-4-2-3-5-11(9)14/h2-8H,1H3
Download
View in JSmolView Stereo Labels
Synonyms
ValueSource
1-Methyl-3-(2-thiazolyl)-1H-indole, 9ciHMDB
1-MethylcamalexinHMDB
Chemical FormulaC12H10N2S
Average Molecular Weight214.286
Monoisotopic Molecular Weight214.05646902
IUPAC Name1-methyl-3-(1,3-thiazol-2-yl)-1H-indole
Traditional Name1-methyl-3-(1,3-thiazol-2-yl)indole
CAS Registry Number194155-86-7
SMILES
CN1C=C(C2=NC=CS2)C2=CC=CC=C12
InChI Identifier
InChI=1S/C12H10N2S/c1-14-8-10(12-13-6-7-15-12)9-4-2-3-5-11(9)14/h2-8H,1H3
InChI KeyUZRNJZSSOYHALG-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as n-alkylindoles. N-alkylindoles are compounds containing an indole moiety that carries an alkyl chain at the 1-position.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassIndoles and derivatives
Sub ClassN-alkylindoles
Direct ParentN-alkylindoles
Alternative Parents
Substituents
  • N-alkylindole
  • Indole
  • Benzenoid
  • Substituted pyrrole
  • N-methylpyrrole
  • Heteroaromatic compound
  • Thiazole
  • Pyrrole
  • Azole
  • Azacycle
  • Organic nitrogen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationRoute of exposureSource
ProcessNot Available
Role
Biological role
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.18 g/LALOGPS
logP3.14ALOGPS
logP2.98ChemAxon
logS-3.1ALOGPS
pKa (Strongest Basic)2.38ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.82 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity72.35 m³·mol⁻¹ChemAxon
Polarizability23.3 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+146.75431661259
DarkChem[M-H]-145.30531661259
DeepCCS[M-2H]-173.17930932474
DeepCCS[M+Na]+148.37430932474
AllCCS[M+H]+144.932859911
AllCCS[M+H-H2O]+140.632859911
AllCCS[M+NH4]+148.932859911
AllCCS[M+Na]+150.032859911
AllCCS[M-H]-147.832859911
AllCCS[M+Na-2H]-147.532859911
AllCCS[M+HCOO]-147.232859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
1-Methyl-3-(2-thiazolyl)-1H-indoleCN1C=C(C2=NC=CS2)C2=CC=CC=C122889.2Standard polar33892256
1-Methyl-3-(2-thiazolyl)-1H-indoleCN1C=C(C2=NC=CS2)C2=CC=CC=C121964.8Standard non polar33892256
1-Methyl-3-(2-thiazolyl)-1H-indoleCN1C=C(C2=NC=CS2)C2=CC=CC=C122111.3Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 1-Methyl-3-(2-thiazolyl)-1H-indole GC-MS (Non-derivatized) - 70eV, Positivesplash10-03k9-3940000000-888e805b390c818fdd202017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1-Methyl-3-(2-thiazolyl)-1H-indole GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Methyl-3-(2-thiazolyl)-1H-indole 10V, Positive-QTOFsplash10-014i-0090000000-c190a9ce70e1a1fd2c932016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Methyl-3-(2-thiazolyl)-1H-indole 20V, Positive-QTOFsplash10-014i-0090000000-2a18381f3f09f75a66c72016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Methyl-3-(2-thiazolyl)-1H-indole 40V, Positive-QTOFsplash10-0kts-1920000000-10f512349c1a3e0aecd12016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Methyl-3-(2-thiazolyl)-1H-indole 10V, Negative-QTOFsplash10-03di-0090000000-f79043ee959ef3432caf2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Methyl-3-(2-thiazolyl)-1H-indole 20V, Negative-QTOFsplash10-03di-0190000000-3eaa9eb56c9c3f510b882016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Methyl-3-(2-thiazolyl)-1H-indole 40V, Negative-QTOFsplash10-0a4i-9100000000-6ebb21c49547248a71162016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Methyl-3-(2-thiazolyl)-1H-indole 10V, Positive-QTOFsplash10-014i-0090000000-bd4ca3edabf65a2aeaa52021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Methyl-3-(2-thiazolyl)-1H-indole 20V, Positive-QTOFsplash10-014i-0090000000-bd4ca3edabf65a2aeaa52021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Methyl-3-(2-thiazolyl)-1H-indole 40V, Positive-QTOFsplash10-1030-0910000000-2eca23ea11b093833a492021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Methyl-3-(2-thiazolyl)-1H-indole 10V, Negative-QTOFsplash10-03di-0090000000-03ac3ee7e7984a865f8e2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Methyl-3-(2-thiazolyl)-1H-indole 20V, Negative-QTOFsplash10-03di-0090000000-03ac3ee7e7984a865f8e2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Methyl-3-(2-thiazolyl)-1H-indole 40V, Negative-QTOFsplash10-08fr-0980000000-b1e5cc72bf2d77f1070d2021-09-22Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Membrane
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB013560
KNApSAcK IDNot Available
Chemspider ID9450932
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound11275932
PDB IDNot Available
ChEBI ID171879
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .