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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 11:47:16 UTC

Update Date

2021-09-26 23:06:32 UTC

HMDB ID

HMDB0253370

Secondary Accession Numbers

None

Metabolite Identification

Common Name

1H-Indole-2-carbonitrile, 4-(2-hydroxy-3-((1-methylethyl)amino)propoxy)-3-iodo-

Description

1H-Indole-2-carbonitrile, 4-(2-hydroxy-3-((1-methylethyl)amino)propoxy)-3-iodo-, also known as I cyanopindolol or ICYP, belongs to the class of organic compounds known as indoles. Indoles are compounds containing an indole moiety, which consists of pyrrole ring fused to benzene to form 2,3-benzopyrrole. Based on a literature review very few articles have been published on 1H-Indole-2-carbonitrile, 4-(2-hydroxy-3-((1-methylethyl)amino)propoxy)-3-iodo-. This compound has been identified in human blood as reported by (PMID: 31557052 ). 1h-indole-2-carbonitrile, 4-(2-hydroxy-3-((1-methylethyl)amino)propoxy)-3-iodo- is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 1H-Indole-2-carbonitrile, 4-(2-hydroxy-3-((1-methylethyl)amino)propoxy)-3-iodo- 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

HMDB0253370
     RDKit          3D
1H-Indole-2-carbonitrile, 4-(2-hydroxy-3-((1-methylethyl)amino)propoxy)-3-iodo-
 39 40  0  0  0  0  0  0  0  0999 V2000
   -4.8545   -0.9848    1.2202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5812    0.1752    0.2643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5143   -0.0011   -0.9103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1992    0.1718   -0.1805 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2902    0.3638    0.9334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8895    0.3240    0.3532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8075    1.3565   -0.5914 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1570    0.6129    1.3838 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4359    0.6561    0.9148 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2902   -0.2064    0.3396 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9721   -1.5134    0.0988 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9184   -2.3544   -0.5034 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1690   -1.8578   -0.8504 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5068   -0.5399   -0.6138 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6225    0.1830   -0.8473 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4577    1.4455   -0.4328 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4274    2.5229   -0.5114 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2085    3.3738   -0.5909 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1780    1.5062    0.0822 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3282    3.2405    0.8945 I   0  0  0  0  0  0  0  0  0  0  0  0
    3.5613    0.2669   -0.0217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4787   -1.9259    0.7564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3887   -0.7577    2.1905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9654   -1.0419    1.3174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7784    1.1033    0.7958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1883    0.5947   -1.7775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5508   -1.0651   -1.2335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5531    0.3078   -0.6037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9547   -0.6497   -0.7659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4219   -0.4495    1.6971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4729    1.3610    1.3410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7750   -0.6628   -0.0947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6629    0.9211   -1.4652 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0340   -0.0639    2.2872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0979    1.6442    1.7900 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0390   -1.9953    0.3416 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6931   -3.3925   -0.7068 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9280   -2.4895   -1.3212 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4980   -0.1797   -1.2888 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  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  3  0
 16 19  2  0
 19 20  1  0
 19 21  1  0
 21 10  1  0
 21 14  2  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  2 25  1  0
  3 26  1  0
  3 27  1  0
  3 28  1  0
  4 29  1  0
  5 30  1  0
  5 31  1  0
  6 32  1  0
  7 33  1  0
  8 34  1  0
  8 35  1  0
 11 36  1  0
 12 37  1  0
 13 38  1  0
 15 39  1  0
M  END


  Mrv1652309112113472D          

 21 22  0  0  0  0            999 V2000
   -2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7439   -4.5195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5644   -4.6057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8999   -3.8520    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9769   -5.3202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3894   -6.0346    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1918   -5.1326    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -4.5375    0.0000 O   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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  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
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  9 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
 13 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  3  0  0  0  0
 15 20  1  0  0  0  0
  6 21  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0253370

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)NCC(O)COC1=CC=CC2=C1C(I)=C(N2)C#N

> <INCHI_IDENTIFIER>
InChI=1S/C15H18IN3O2/c1-9(2)18-7-10(20)8-21-13-5-3-4-11-14(13)15(16)12(6-17)19-11/h3-5,9-10,18-20H,7-8H2,1-2H3

> <INCHI_KEY>
WGSPBWSPJOBKNT-UHFFFAOYSA-N

> <FORMULA>
C15H18IN3O2

> <MOLECULAR_WEIGHT>
399.232

> <EXACT_MASS>
399.04437

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_POLARIZABILITY>
35.31236053295379

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-{2-hydroxy-3-[(propan-2-yl)amino]propoxy}-3-iodo-1H-indole-2-carbonitrile

> <ALOGPS_LOGP>
2.23

> <JCHEM_LOGP>
2.2983865107917514

> <ALOGPS_LOGS>
-3.98

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.08944001028932

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.632855674656469

> <JCHEM_PKA_STRONGEST_BASIC>
9.661468185643765

> <JCHEM_POLAR_SURFACE_AREA>
81.07

> <JCHEM_REFRACTIVITY>
90.42360000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.23e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-[2-hydroxy-3-(isopropylamino)propoxy]-3-iodo-1H-indole-2-carbonitrile

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0253370
     RDKit          3D
1H-Indole-2-carbonitrile, 4-(2-hydroxy-3-((1-methylethyl)amino)propoxy)-3-iodo-
 39 40  0  0  0  0  0  0  0  0999 V2000
   -4.8545   -0.9848    1.2202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5812    0.1752    0.2643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5143   -0.0011   -0.9103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1992    0.1718   -0.1805 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2902    0.3638    0.9334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8895    0.3240    0.3532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8075    1.3565   -0.5914 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1570    0.6129    1.3838 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4359    0.6561    0.9148 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2902   -0.2064    0.3396 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9721   -1.5134    0.0988 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9184   -2.3544   -0.5034 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1690   -1.8578   -0.8504 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5068   -0.5399   -0.6138 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6225    0.1830   -0.8473 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4577    1.4455   -0.4328 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4274    2.5229   -0.5114 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2085    3.3738   -0.5909 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1780    1.5062    0.0822 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3282    3.2405    0.8945 I   0  0  0  0  0  0  0  0  0  0  0  0
    3.5613    0.2669   -0.0217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4787   -1.9259    0.7564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3887   -0.7577    2.1905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9654   -1.0419    1.3174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7784    1.1033    0.7958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1883    0.5947   -1.7775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5508   -1.0651   -1.2335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5531    0.3078   -0.6037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9547   -0.6497   -0.7659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4219   -0.4495    1.6971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4729    1.3610    1.3410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7750   -0.6628   -0.0947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6629    0.9211   -1.4652 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0340   -0.0639    2.2872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0979    1.6442    1.7900 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0390   -1.9953    0.3416 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6931   -3.3925   -0.7068 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9280   -2.4895   -1.3212 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4980   -0.1797   -1.2888 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  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  3  0
 16 19  2  0
 19 20  1  0
 19 21  1  0
 21 10  1  0
 21 14  2  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  2 25  1  0
  3 26  1  0
  3 27  1  0
  3 28  1  0
  4 29  1  0
  5 30  1  0
  5 31  1  0
  6 32  1  0
  7 33  1  0
  8 34  1  0
  8 35  1  0
 11 36  1  0
 12 37  1  0
 13 38  1  0
 15 39  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      -4.001  -6.930   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.667  -6.160   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0      -1.334  -6.930   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0       0.000  -6.160   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667  -6.160   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       4.001  -6.930   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       5.335  -6.160   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.668  -3.850   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.002  -6.160   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.989  -8.436   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.520  -8.597   0.000  0.00  0.00           C+0
HETATM   17  N   UNK     0       9.147  -7.190   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0       9.290  -9.931   0.000  0.00  0.00           C+0
HETATM   19  N   UNK     0      10.060 -11.265   0.000  0.00  0.00           N+0
HETATM   20  I   UNK     0       5.958  -9.581   0.000  0.00  0.00           I+0
HETATM   21  O   UNK     0       1.334  -8.470   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   21                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   14                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   17                                                  
CONECT   14   13    9   15                                                  
CONECT   15   14   16   20                                                  
CONECT   16   15   17   18                                                  
CONECT   17   16   13                                                       
CONECT   18   16   19                                                       
CONECT   19   18                                                            
CONECT   20   15                                                            
CONECT   21    6                                                            
MASTER        0    0    0    0    0    0    0    0   21    0   44    0
END

COMPND    HMDB0253370
HETATM    1  C1  UNL     1      -4.854  -0.985   1.220  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.581   0.175   0.264  1.00  0.00           C  
HETATM    3  C3  UNL     1      -5.514  -0.001  -0.910  1.00  0.00           C  
HETATM    4  N1  UNL     1      -3.199   0.172  -0.180  1.00  0.00           N  
HETATM    5  C4  UNL     1      -2.290   0.364   0.933  1.00  0.00           C  
HETATM    6  C5  UNL     1      -0.890   0.324   0.353  1.00  0.00           C  
HETATM    7  O1  UNL     1      -0.808   1.356  -0.591  1.00  0.00           O  
HETATM    8  C6  UNL     1       0.157   0.613   1.384  1.00  0.00           C  
HETATM    9  O2  UNL     1       1.436   0.656   0.915  1.00  0.00           O  
HETATM   10  C7  UNL     1       2.290  -0.206   0.340  1.00  0.00           C  
HETATM   11  C8  UNL     1       1.972  -1.513   0.099  1.00  0.00           C  
HETATM   12  C9  UNL     1       2.918  -2.354  -0.503  1.00  0.00           C  
HETATM   13  C10 UNL     1       4.169  -1.858  -0.850  1.00  0.00           C  
HETATM   14  C11 UNL     1       4.507  -0.540  -0.614  1.00  0.00           C  
HETATM   15  N2  UNL     1       5.623   0.183  -0.847  1.00  0.00           N  
HETATM   16  C12 UNL     1       5.458   1.446  -0.433  1.00  0.00           C  
HETATM   17  C13 UNL     1       6.427   2.523  -0.511  1.00  0.00           C  
HETATM   18  N3  UNL     1       7.209   3.374  -0.591  1.00  0.00           N  
HETATM   19  C14 UNL     1       4.178   1.506   0.082  1.00  0.00           C  
HETATM   20  I1  UNL     1       3.328   3.241   0.895  1.00  0.00           I  
HETATM   21  C15 UNL     1       3.561   0.267  -0.022  1.00  0.00           C  
HETATM   22  H1  UNL     1      -4.479  -1.926   0.756  1.00  0.00           H  
HETATM   23  H2  UNL     1      -4.389  -0.758   2.191  1.00  0.00           H  
HETATM   24  H3  UNL     1      -5.965  -1.042   1.317  1.00  0.00           H  
HETATM   25  H4  UNL     1      -4.778   1.103   0.796  1.00  0.00           H  
HETATM   26  H5  UNL     1      -5.188   0.595  -1.778  1.00  0.00           H  
HETATM   27  H6  UNL     1      -5.551  -1.065  -1.234  1.00  0.00           H  
HETATM   28  H7  UNL     1      -6.553   0.308  -0.604  1.00  0.00           H  
HETATM   29  H8  UNL     1      -2.955  -0.650  -0.766  1.00  0.00           H  
HETATM   30  H9  UNL     1      -2.422  -0.449   1.697  1.00  0.00           H  
HETATM   31  H10 UNL     1      -2.473   1.361   1.341  1.00  0.00           H  
HETATM   32  H11 UNL     1      -0.775  -0.663  -0.095  1.00  0.00           H  
HETATM   33  H12 UNL     1      -0.663   0.921  -1.465  1.00  0.00           H  
HETATM   34  H13 UNL     1       0.034  -0.064   2.287  1.00  0.00           H  
HETATM   35  H14 UNL     1      -0.098   1.644   1.790  1.00  0.00           H  
HETATM   36  H15 UNL     1       1.039  -1.995   0.342  1.00  0.00           H  
HETATM   37  H16 UNL     1       2.693  -3.392  -0.707  1.00  0.00           H  
HETATM   38  H17 UNL     1       4.928  -2.489  -1.321  1.00  0.00           H  
HETATM   39  H18 UNL     1       6.498  -0.180  -1.289  1.00  0.00           H  
CONECT    1    2   22   23   24
CONECT    2    3    4   25
CONECT    3   26   27   28
CONECT    4    5   29
CONECT    5    6   30   31
CONECT    6    7    8   32
CONECT    7   33
CONECT    8    9   34   35
CONECT    9   10
CONECT   10   11   11   21
CONECT   11   12   36
CONECT   12   13   13   37
CONECT   13   14   38
CONECT   14   15   21   21
CONECT   15   16   39
CONECT   16   17   19   19
CONECT   17   18   18   18
CONECT   19   20   21
END

HMDB0253370
     RDKit          3D
1H-Indole-2-carbonitrile, 4-(2-hydroxy-3-((1-methylethyl)amino)propoxy)-3-iodo-
 39 40  0  0  0  0  0  0  0  0999 V2000
   -4.8545   -0.9848    1.2202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5812    0.1752    0.2643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5143   -0.0011   -0.9103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1992    0.1718   -0.1805 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2902    0.3638    0.9334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8895    0.3240    0.3532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8075    1.3565   -0.5914 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1570    0.6129    1.3838 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4359    0.6561    0.9148 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2902   -0.2064    0.3396 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9721   -1.5134    0.0988 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9184   -2.3544   -0.5034 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1690   -1.8578   -0.8504 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5068   -0.5399   -0.6138 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6225    0.1830   -0.8473 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4577    1.4455   -0.4328 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4274    2.5229   -0.5114 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2085    3.3738   -0.5909 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1780    1.5062    0.0822 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3282    3.2405    0.8945 I   0  0  0  0  0  0  0  0  0  0  0  0
    3.5613    0.2669   -0.0217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4787   -1.9259    0.7564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3887   -0.7577    2.1905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9654   -1.0419    1.3174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7784    1.1033    0.7958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1883    0.5947   -1.7775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5508   -1.0651   -1.2335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5531    0.3078   -0.6037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9547   -0.6497   -0.7659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4219   -0.4495    1.6971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4729    1.3610    1.3410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7750   -0.6628   -0.0947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6629    0.9211   -1.4652 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0340   -0.0639    2.2872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0979    1.6442    1.7900 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0390   -1.9953    0.3416 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6931   -3.3925   -0.7068 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9280   -2.4895   -1.3212 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4980   -0.1797   -1.2888 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  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  3  0
 16 19  2  0
 19 20  1  0
 19 21  1  0
 21 10  1  0
 21 14  2  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  2 25  1  0
  3 26  1  0
  3 27  1  0
  3 28  1  0
  4 29  1  0
  5 30  1  0
  5 31  1  0
  6 32  1  0
  7 33  1  0
  8 34  1  0
  8 35  1  0
 11 36  1  0
 12 37  1  0
 13 38  1  0
 15 39  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
I cyanopindolol	HMDB
I-cyanopindolol	HMDB
ICYP	HMDB
Iodocyanopindolol	HMDB

Chemical Formula

C₁₅H₁₈IN₃O₂

Average Molecular Weight

399.232

Monoisotopic Molecular Weight

399.04437

IUPAC Name

4-{2-hydroxy-3-[(propan-2-yl)amino]propoxy}-3-iodo-1H-indole-2-carbonitrile

Traditional Name

4-[2-hydroxy-3-(isopropylamino)propoxy]-3-iodo-1H-indole-2-carbonitrile

CAS Registry Number

Not Available

SMILES

CC(C)NCC(O)COC1=CC=CC2=C1C(I)=C(N2)C#N

InChI Identifier

InChI=1S/C15H18IN3O2/c1-9(2)18-7-10(20)8-21-13-5-3-4-11-14(13)15(16)12(6-17)19-11/h3-5,9-10,18-20H,7-8H2,1-2H3

InChI Key

WGSPBWSPJOBKNT-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as indoles. Indoles are compounds containing an indole moiety, which consists of pyrrole ring fused to benzene to form 2,3-benzopyrrole.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Indoles and derivatives

Sub Class

Indoles

Direct Parent

Indoles

Alternative Parents

Substituents

Indole
Alkyl aryl ether
Aryl halide
Aryl iodide
Substituted pyrrole
Benzenoid
Heteroaromatic compound
Pyrrole
1,2-aminoalcohol
Secondary alcohol
Azacycle
Secondary aliphatic amine
Ether
Carbonitrile
Nitrile
Secondary amine
Organopnictogen compound
Organic oxygen compound
Amine
Hydrocarbon derivative
Alcohol
Organohalogen compound
Organoiodide
Organonitrogen compound
Organooxygen compound
Organic nitrogen compound
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	2.23	ALOGPS
logP	2.3	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	11.63	ChemAxon
pKa (Strongest Basic)	9.66	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	81.07 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	90.42 m³·mol⁻¹	ChemAxon
Polarizability	35.31 Å³	ChemAxon
Number of Rings	2	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]+	178.765	30932474
DeepCCS	[M-H]-	176.407	30932474
DeepCCS	[M-2H]-	209.63	30932474
DeepCCS	[M+Na]+	184.858	30932474
AllCCS	[M+H]+	183.3	32859911
AllCCS	[M+H-H2O]+	180.6	32859911
AllCCS	[M+NH4]+	185.7	32859911
AllCCS	[M+Na]+	186.4	32859911
AllCCS	[M-H]-	178.7	32859911
AllCCS	[M+Na-2H]-	179.5	32859911
AllCCS	[M+HCOO]-	180.4	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Predicted by Siyang on May 30, 2022	11.1267 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	3.7 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1644.6 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	244.6 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	102.4 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	170.8 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	87.2 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	333.3 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	350.2 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	191.7 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	706.6 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	374.5 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1132.3 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	238.2 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	243.4 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	420.0 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	243.0 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	156.1 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
1H-Indole-2-carbonitrile, 4-(2-hydroxy-3-((1-methylethyl)amino)propoxy)-3-iodo-	CC(C)NCC(O)COC1=CC=CC2=C1C(I)=C(N2)C#N	3409.7	Standard polar	33892256
1H-Indole-2-carbonitrile, 4-(2-hydroxy-3-((1-methylethyl)amino)propoxy)-3-iodo-	CC(C)NCC(O)COC1=CC=CC2=C1C(I)=C(N2)C#N	2716.9	Standard non polar	33892256
1H-Indole-2-carbonitrile, 4-(2-hydroxy-3-((1-methylethyl)amino)propoxy)-3-iodo-	CC(C)NCC(O)COC1=CC=CC2=C1C(I)=C(N2)C#N	3001.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
1H-Indole-2-carbonitrile, 4-(2-hydroxy-3-((1-methylethyl)amino)propoxy)-3-iodo-,2TMS,isomer #1	CC(C)N(CC(COC1=CC=CC2=C1C(I)=C(C#N)[NH]2)O[Si](C)(C)C)[Si](C)(C)C	2929.5	Semi standard non polar	33892256
1H-Indole-2-carbonitrile, 4-(2-hydroxy-3-((1-methylethyl)amino)propoxy)-3-iodo-,2TMS,isomer #1	CC(C)N(CC(COC1=CC=CC2=C1C(I)=C(C#N)[NH]2)O[Si](C)(C)C)[Si](C)(C)C	2656.1	Standard non polar	33892256
1H-Indole-2-carbonitrile, 4-(2-hydroxy-3-((1-methylethyl)amino)propoxy)-3-iodo-,2TMS,isomer #1	CC(C)N(CC(COC1=CC=CC2=C1C(I)=C(C#N)[NH]2)O[Si](C)(C)C)[Si](C)(C)C	3511.6	Standard polar	33892256
1H-Indole-2-carbonitrile, 4-(2-hydroxy-3-((1-methylethyl)amino)propoxy)-3-iodo-,2TMS,isomer #2	CC(C)NCC(COC1=CC=CC2=C1C(I)=C(C#N)N2[Si](C)(C)C)O[Si](C)(C)C	2815.6	Semi standard non polar	33892256
1H-Indole-2-carbonitrile, 4-(2-hydroxy-3-((1-methylethyl)amino)propoxy)-3-iodo-,2TMS,isomer #2	CC(C)NCC(COC1=CC=CC2=C1C(I)=C(C#N)N2[Si](C)(C)C)O[Si](C)(C)C	2581.9	Standard non polar	33892256
1H-Indole-2-carbonitrile, 4-(2-hydroxy-3-((1-methylethyl)amino)propoxy)-3-iodo-,2TMS,isomer #2	CC(C)NCC(COC1=CC=CC2=C1C(I)=C(C#N)N2[Si](C)(C)C)O[Si](C)(C)C	3091.8	Standard polar	33892256
1H-Indole-2-carbonitrile, 4-(2-hydroxy-3-((1-methylethyl)amino)propoxy)-3-iodo-,2TMS,isomer #3	CC(C)N(CC(O)COC1=CC=CC2=C1C(I)=C(C#N)N2[Si](C)(C)C)[Si](C)(C)C	2912.0	Semi standard non polar	33892256
1H-Indole-2-carbonitrile, 4-(2-hydroxy-3-((1-methylethyl)amino)propoxy)-3-iodo-,2TMS,isomer #3	CC(C)N(CC(O)COC1=CC=CC2=C1C(I)=C(C#N)N2[Si](C)(C)C)[Si](C)(C)C	2659.7	Standard non polar	33892256
1H-Indole-2-carbonitrile, 4-(2-hydroxy-3-((1-methylethyl)amino)propoxy)-3-iodo-,2TMS,isomer #3	CC(C)N(CC(O)COC1=CC=CC2=C1C(I)=C(C#N)N2[Si](C)(C)C)[Si](C)(C)C	3217.4	Standard polar	33892256
1H-Indole-2-carbonitrile, 4-(2-hydroxy-3-((1-methylethyl)amino)propoxy)-3-iodo-,3TMS,isomer #1	CC(C)N(CC(COC1=CC=CC2=C1C(I)=C(C#N)N2[Si](C)(C)C)O[Si](C)(C)C)[Si](C)(C)C	2984.1	Semi standard non polar	33892256
1H-Indole-2-carbonitrile, 4-(2-hydroxy-3-((1-methylethyl)amino)propoxy)-3-iodo-,3TMS,isomer #1	CC(C)N(CC(COC1=CC=CC2=C1C(I)=C(C#N)N2[Si](C)(C)C)O[Si](C)(C)C)[Si](C)(C)C	2674.2	Standard non polar	33892256
1H-Indole-2-carbonitrile, 4-(2-hydroxy-3-((1-methylethyl)amino)propoxy)-3-iodo-,3TMS,isomer #1	CC(C)N(CC(COC1=CC=CC2=C1C(I)=C(C#N)N2[Si](C)(C)C)O[Si](C)(C)C)[Si](C)(C)C	2993.2	Standard polar	33892256
1H-Indole-2-carbonitrile, 4-(2-hydroxy-3-((1-methylethyl)amino)propoxy)-3-iodo-,2TBDMS,isomer #1	CC(C)N(CC(COC1=CC=CC2=C1C(I)=C(C#N)[NH]2)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3433.6	Semi standard non polar	33892256
1H-Indole-2-carbonitrile, 4-(2-hydroxy-3-((1-methylethyl)amino)propoxy)-3-iodo-,2TBDMS,isomer #1	CC(C)N(CC(COC1=CC=CC2=C1C(I)=C(C#N)[NH]2)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3077.5	Standard non polar	33892256
1H-Indole-2-carbonitrile, 4-(2-hydroxy-3-((1-methylethyl)amino)propoxy)-3-iodo-,2TBDMS,isomer #1	CC(C)N(CC(COC1=CC=CC2=C1C(I)=C(C#N)[NH]2)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3618.0	Standard polar	33892256
1H-Indole-2-carbonitrile, 4-(2-hydroxy-3-((1-methylethyl)amino)propoxy)-3-iodo-,2TBDMS,isomer #2	CC(C)NCC(COC1=CC=CC2=C1C(I)=C(C#N)N2[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3212.6	Semi standard non polar	33892256
1H-Indole-2-carbonitrile, 4-(2-hydroxy-3-((1-methylethyl)amino)propoxy)-3-iodo-,2TBDMS,isomer #2	CC(C)NCC(COC1=CC=CC2=C1C(I)=C(C#N)N2[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2983.0	Standard non polar	33892256
1H-Indole-2-carbonitrile, 4-(2-hydroxy-3-((1-methylethyl)amino)propoxy)-3-iodo-,2TBDMS,isomer #2	CC(C)NCC(COC1=CC=CC2=C1C(I)=C(C#N)N2[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3236.6	Standard polar	33892256
1H-Indole-2-carbonitrile, 4-(2-hydroxy-3-((1-methylethyl)amino)propoxy)-3-iodo-,2TBDMS,isomer #3	CC(C)N(CC(O)COC1=CC=CC2=C1C(I)=C(C#N)N2[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3397.6	Semi standard non polar	33892256
1H-Indole-2-carbonitrile, 4-(2-hydroxy-3-((1-methylethyl)amino)propoxy)-3-iodo-,2TBDMS,isomer #3	CC(C)N(CC(O)COC1=CC=CC2=C1C(I)=C(C#N)N2[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3040.2	Standard non polar	33892256
1H-Indole-2-carbonitrile, 4-(2-hydroxy-3-((1-methylethyl)amino)propoxy)-3-iodo-,2TBDMS,isomer #3	CC(C)N(CC(O)COC1=CC=CC2=C1C(I)=C(C#N)N2[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3336.8	Standard polar	33892256
1H-Indole-2-carbonitrile, 4-(2-hydroxy-3-((1-methylethyl)amino)propoxy)-3-iodo-,3TBDMS,isomer #1	CC(C)N(CC(COC1=CC=CC2=C1C(I)=C(C#N)N2[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3617.1	Semi standard non polar	33892256
1H-Indole-2-carbonitrile, 4-(2-hydroxy-3-((1-methylethyl)amino)propoxy)-3-iodo-,3TBDMS,isomer #1	CC(C)N(CC(COC1=CC=CC2=C1C(I)=C(C#N)N2[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3235.0	Standard non polar	33892256
1H-Indole-2-carbonitrile, 4-(2-hydroxy-3-((1-methylethyl)amino)propoxy)-3-iodo-,3TBDMS,isomer #1	CC(C)N(CC(COC1=CC=CC2=C1C(I)=C(C#N)N2[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3215.3	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 1H-Indole-2-carbonitrile, 4-(2-hydroxy-3-((1-methylethyl)amino)propoxy)-3-iodo- GC-MS (Non-derivatized) - 70eV, Positive	splash10-0089-9261000000-7cb4a7c3a0377ea81a7f	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1H-Indole-2-carbonitrile, 4-(2-hydroxy-3-((1-methylethyl)amino)propoxy)-3-iodo- GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1H-Indole-2-carbonitrile, 4-(2-hydroxy-3-((1-methylethyl)amino)propoxy)-3-iodo- GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1H-Indole-2-carbonitrile, 4-(2-hydroxy-3-((1-methylethyl)amino)propoxy)-3-iodo- GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1H-Indole-2-carbonitrile, 4-(2-hydroxy-3-((1-methylethyl)amino)propoxy)-3-iodo- GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1H-Indole-2-carbonitrile, 4-(2-hydroxy-3-((1-methylethyl)amino)propoxy)-3-iodo- GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1H-Indole-2-carbonitrile, 4-(2-hydroxy-3-((1-methylethyl)amino)propoxy)-3-iodo- GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1H-Indole-2-carbonitrile, 4-(2-hydroxy-3-((1-methylethyl)amino)propoxy)-3-iodo- GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-04	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 - 1H-Indole-2-carbonitrile, 4-(2-hydroxy-3-((1-methylethyl)amino)propoxy)-3-iodo- 10V, Negative-QTOF	splash10-0002-0039000000-631d95da14977c9541cb	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1H-Indole-2-carbonitrile, 4-(2-hydroxy-3-((1-methylethyl)amino)propoxy)-3-iodo- 20V, Negative-QTOF	splash10-001i-0190000000-ce96ce6f8b4e0286a216	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1H-Indole-2-carbonitrile, 4-(2-hydroxy-3-((1-methylethyl)amino)propoxy)-3-iodo- 40V, Negative-QTOF	splash10-0a59-9461000000-dedf576056a96c2d2047	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1H-Indole-2-carbonitrile, 4-(2-hydroxy-3-((1-methylethyl)amino)propoxy)-3-iodo- 10V, Positive-QTOF	splash10-0udi-0000900000-3d7e7fe7aa939756675e	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1H-Indole-2-carbonitrile, 4-(2-hydroxy-3-((1-methylethyl)amino)propoxy)-3-iodo- 20V, Positive-QTOF	splash10-0zmj-9128600000-4dc99da234700264abc7	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1H-Indole-2-carbonitrile, 4-(2-hydroxy-3-((1-methylethyl)amino)propoxy)-3-iodo- 40V, Positive-QTOF	splash10-0ab9-9100000000-699ffb3f06db83bad7b2	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

61882

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

68618

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 1H-Indole-2-carbonitrile, 4-(2-hydroxy-3-((1-methylethyl)amino)propoxy)-3-iodo- (HMDB0253370)

MOL for HMDB0253370 (1H-Indole-2-carbonitrile, 4-(2-hydroxy-3-((1-methylethyl)amino)propoxy)-3-iodo-)

3D MOL for HMDB0253370 (1H-Indole-2-carbonitrile, 4-(2-hydroxy-3-((1-methylethyl)amino)propoxy)-3-iodo-)

3D SDF for HMDB0253370 (1H-Indole-2-carbonitrile, 4-(2-hydroxy-3-((1-methylethyl)amino)propoxy)-3-iodo-)

3D-SDF for HMDB0253370 (1H-Indole-2-carbonitrile, 4-(2-hydroxy-3-((1-methylethyl)amino)propoxy)-3-iodo-)

PDB for HMDB0253370 (1H-Indole-2-carbonitrile, 4-(2-hydroxy-3-((1-methylethyl)amino)propoxy)-3-iodo-)

3D PDB for HMDB0253370 (1H-Indole-2-carbonitrile, 4-(2-hydroxy-3-((1-methylethyl)amino)propoxy)-3-iodo-)

SMILES for HMDB0253370 (1H-Indole-2-carbonitrile, 4-(2-hydroxy-3-((1-methylethyl)amino)propoxy)-3-iodo-)

INCHI for HMDB0253370 (1H-Indole-2-carbonitrile, 4-(2-hydroxy-3-((1-methylethyl)amino)propoxy)-3-iodo-)

Structure for HMDB0253370 (1H-Indole-2-carbonitrile, 4-(2-hydroxy-3-((1-methylethyl)amino)propoxy)-3-iodo-)

3D Structure for HMDB0253370 (1H-Indole-2-carbonitrile, 4-(2-hydroxy-3-((1-methylethyl)amino)propoxy)-3-iodo-)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra