Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 21:38:42 UTC

Update Date

2021-09-26 22:52:15 UTC

HMDB ID

HMDB0244489

Secondary Accession Numbers

None

Metabolite Identification

Common Name

4-(2-Hydroxy-3-(tert-butylamino)propoxy)-3-iodo-1H-indole-2-carbonitrile

Description

iodocyanopindolol 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 a significant number of articles have been published on iodocyanopindolol. This compound has been identified in human blood as reported by (PMID: 31557052 ). 4-(2-hydroxy-3-(tert-butylamino)propoxy)-3-iodo-1h-indole-2-carbonitrile is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 4-(2-Hydroxy-3-(tert-butylamino)propoxy)-3-iodo-1H-indole-2-carbonitrile 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

HMDB0244489
     RDKit          3D
4-(2-Hydroxy-3-(tert-butylamino)propoxy)-3-iodo-1H-indole-2-carbonitrile
 42 43  0  0  0  0  0  0  0  0999 V2000
   -4.4993    0.1326    1.0668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4102   -0.4549    0.1516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7385   -1.9631    0.1242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6683    0.0761   -1.2046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1442   -0.3281    0.7174 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5559    0.9072    0.9883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1345    1.7330   -0.2181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5634    2.9433    0.1969 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0723    1.0188   -1.0252 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0932    0.7895   -0.2207 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1976    0.1278   -0.7583 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1394   -0.2999   -2.0667 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2290   -0.9539   -2.5933 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3540   -1.1756   -1.8279 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4032   -0.7406   -0.5120 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3740   -0.8313    0.4351 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9313   -0.2468    1.5659 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6629   -0.1305    2.8066 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2574   -0.0152    3.8079 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6498    0.2285    1.3390 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4323    1.2422    2.7135 I   0  0  0  0  0  0  0  0  0  0  0  0
    3.3133   -0.0787    0.0378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5754    1.2198    0.8419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3205   -0.0857    2.1222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4761   -0.2988    0.6966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3697   -2.4286    1.0821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8049   -2.1506    0.0287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1049   -2.4031   -0.6667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4307   -0.5945   -1.6998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7854    0.0090   -1.8875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1594    1.0697   -1.2298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9381   -1.0375    1.4451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1250    1.5676    1.6879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5990    0.7166    1.5568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0075    2.0125   -0.8280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3854    2.9867    1.1472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4258    0.1017   -1.5181 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2607    1.7513   -1.7921 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2733   -0.1404   -2.6870 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1915   -1.2977   -3.6310 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2317   -1.6917   -2.2202 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2996   -1.2869    0.2761 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
  2  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  3  0
 17 20  2  0
 20 21  1  0
 20 22  1  0
 22 11  1  0
 22 15  2  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  3 26  1  0
  3 27  1  0
  3 28  1  0
  4 29  1  0
  4 30  1  0
  4 31  1  0
  5 32  1  0
  6 33  1  0
  6 34  1  0
  7 35  1  0
  8 36  1  0
  9 37  1  0
  9 38  1  0
 12 39  1  0
 13 40  1  0
 14 41  1  0
 16 42  1  0
M  END


  Mrv1652309102123382D          

 22 23  0  0  0  0            999 V2000
    6.1368    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4223    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0098    5.6645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8348    4.2355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079    4.5375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798    1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2949    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798   -0.2549    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4699    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3551    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5249    1.8646    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    3.7125    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
  2  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  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 10 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 14 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  3  0  0  0  0
 16 21  1  0  0  0  0
  7 22  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0244489

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C16H20IN3O2/c1-16(2,3)19-8-10(21)9-22-13-6-4-5-11-14(13)15(17)12(7-18)20-11/h4-6,10,19-21H,8-9H2,1-3H3

> <INCHI_KEY>
JBLUMBNIBNHRSO-UHFFFAOYSA-N

> <FORMULA>
C16H20IN3O2

> <MOLECULAR_WEIGHT>
413.259

> <EXACT_MASS>
413.06002

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_POLARIZABILITY>
37.0674779753814

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[3-(tert-butylamino)-2-hydroxypropoxy]-3-iodo-1H-indole-2-carbonitrile

> <ALOGPS_LOGP>
2.64

> <JCHEM_LOGP>
2.574280381004849

> <ALOGPS_LOGS>
-4.15

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.089070412260412

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.633973567950902

> <JCHEM_PKA_STRONGEST_BASIC>
9.753705733601672

> <JCHEM_POLAR_SURFACE_AREA>
81.07

> <JCHEM_REFRACTIVITY>
95.06180000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.89e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
iodocyanopindolol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0244489
     RDKit          3D
4-(2-Hydroxy-3-(tert-butylamino)propoxy)-3-iodo-1H-indole-2-carbonitrile
 42 43  0  0  0  0  0  0  0  0999 V2000
   -4.4993    0.1326    1.0668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4102   -0.4549    0.1516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7385   -1.9631    0.1242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6683    0.0761   -1.2046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1442   -0.3281    0.7174 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5559    0.9072    0.9883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1345    1.7330   -0.2181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5634    2.9433    0.1969 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0723    1.0188   -1.0252 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0932    0.7895   -0.2207 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1976    0.1278   -0.7583 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1394   -0.2999   -2.0667 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2290   -0.9539   -2.5933 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3540   -1.1756   -1.8279 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4032   -0.7406   -0.5120 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3740   -0.8313    0.4351 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9313   -0.2468    1.5659 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6629   -0.1305    2.8066 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2574   -0.0152    3.8079 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6498    0.2285    1.3390 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4323    1.2422    2.7135 I   0  0  0  0  0  0  0  0  0  0  0  0
    3.3133   -0.0787    0.0378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5754    1.2198    0.8419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3205   -0.0857    2.1222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4761   -0.2988    0.6966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3697   -2.4286    1.0821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8049   -2.1506    0.0287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1049   -2.4031   -0.6667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4307   -0.5945   -1.6998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7854    0.0090   -1.8875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1594    1.0697   -1.2298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9381   -1.0375    1.4451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1250    1.5676    1.6879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5990    0.7166    1.5568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0075    2.0125   -0.8280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3854    2.9867    1.1472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4258    0.1017   -1.5181 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2607    1.7513   -1.7921 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2733   -0.1404   -2.6870 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1915   -1.2977   -3.6310 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2317   -1.6917   -2.2202 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2996   -1.2869    0.2761 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
  2  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  3  0
 17 20  2  0
 20 21  1  0
 20 22  1  0
 22 11  1  0
 22 15  2  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  3 26  1  0
  3 27  1  0
  3 28  1  0
  4 29  1  0
  4 30  1  0
  4 31  1  0
  5 32  1  0
  6 33  1  0
  6 34  1  0
  7 35  1  0
  8 36  1  0
  9 37  1  0
  9 38  1  0
 12 39  1  0
 13 40  1  0
 14 41  1  0
 16 42  1  0
M  END

HEADER    PROTEIN                                 10-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-SEP-21         0                                  
HETATM    1  C   UNK     0      11.455  10.010   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.122   9.240   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.352  10.574   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.892   7.906   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0       8.788   8.470   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0       8.788   6.930   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.454   6.160   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.454   4.620   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       6.121   3.850   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       6.121   2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       7.454   1.540   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       7.454   0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.121  -0.770   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.787   0.000   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.787   1.540   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.322   2.016   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.417   0.770   0.000  0.00  0.00           C+0
HETATM   18  N   UNK     0       3.322  -0.476   0.000  0.00  0.00           N+0
HETATM   19  C   UNK     0       0.877   0.770   0.000  0.00  0.00           C+0
HETATM   20  N   UNK     0      -0.663   0.770   0.000  0.00  0.00           N+0
HETATM   21  I   UNK     0       2.846   3.481   0.000  0.00  0.00           I+0
HETATM   22  O   UNK     0       6.121   6.930   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4    5                                             
CONECT    3    2                                                            
CONECT    4    2                                                            
CONECT    5    2    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8   22                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   15                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   18                                                  
CONECT   15   14   10   16                                                  
CONECT   16   15   17   21                                                  
CONECT   17   16   18   19                                                  
CONECT   18   17   14                                                       
CONECT   19   17   20                                                       
CONECT   20   19                                                            
CONECT   21   16                                                            
CONECT   22    7                                                            
MASTER        0    0    0    0    0    0    0    0   22    0   46    0
END

COMPND    HMDB0244489
HETATM    1  C1  UNL     1      -4.499   0.133   1.067  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.410  -0.455   0.152  1.00  0.00           C  
HETATM    3  C3  UNL     1      -3.739  -1.963   0.124  1.00  0.00           C  
HETATM    4  C4  UNL     1      -3.668   0.076  -1.205  1.00  0.00           C  
HETATM    5  N1  UNL     1      -2.144  -0.328   0.717  1.00  0.00           N  
HETATM    6  C5  UNL     1      -1.556   0.907   0.988  1.00  0.00           C  
HETATM    7  C6  UNL     1      -1.134   1.733  -0.218  1.00  0.00           C  
HETATM    8  O1  UNL     1      -0.563   2.943   0.197  1.00  0.00           O  
HETATM    9  C7  UNL     1      -0.072   1.019  -1.025  1.00  0.00           C  
HETATM   10  O2  UNL     1       1.093   0.790  -0.221  1.00  0.00           O  
HETATM   11  C8  UNL     1       2.198   0.128  -0.758  1.00  0.00           C  
HETATM   12  C9  UNL     1       2.139  -0.300  -2.067  1.00  0.00           C  
HETATM   13  C10 UNL     1       3.229  -0.954  -2.593  1.00  0.00           C  
HETATM   14  C11 UNL     1       4.354  -1.176  -1.828  1.00  0.00           C  
HETATM   15  C12 UNL     1       4.403  -0.741  -0.512  1.00  0.00           C  
HETATM   16  N2  UNL     1       5.374  -0.831   0.435  1.00  0.00           N  
HETATM   17  C13 UNL     1       4.931  -0.247   1.566  1.00  0.00           C  
HETATM   18  C14 UNL     1       5.663  -0.131   2.807  1.00  0.00           C  
HETATM   19  N3  UNL     1       6.257  -0.015   3.808  1.00  0.00           N  
HETATM   20  C15 UNL     1       3.650   0.228   1.339  1.00  0.00           C  
HETATM   21  I1  UNL     1       2.432   1.242   2.713  1.00  0.00           I  
HETATM   22  C16 UNL     1       3.313  -0.079   0.038  1.00  0.00           C  
HETATM   23  H1  UNL     1      -4.575   1.220   0.842  1.00  0.00           H  
HETATM   24  H2  UNL     1      -4.321  -0.086   2.122  1.00  0.00           H  
HETATM   25  H3  UNL     1      -5.476  -0.299   0.697  1.00  0.00           H  
HETATM   26  H4  UNL     1      -3.370  -2.429   1.082  1.00  0.00           H  
HETATM   27  H5  UNL     1      -4.805  -2.151   0.029  1.00  0.00           H  
HETATM   28  H6  UNL     1      -3.105  -2.403  -0.667  1.00  0.00           H  
HETATM   29  H7  UNL     1      -4.431  -0.595  -1.700  1.00  0.00           H  
HETATM   30  H8  UNL     1      -2.785   0.009  -1.887  1.00  0.00           H  
HETATM   31  H9  UNL     1      -4.159   1.070  -1.230  1.00  0.00           H  
HETATM   32  H10 UNL     1      -1.938  -1.037   1.445  1.00  0.00           H  
HETATM   33  H11 UNL     1      -2.125   1.568   1.688  1.00  0.00           H  
HETATM   34  H12 UNL     1      -0.599   0.717   1.557  1.00  0.00           H  
HETATM   35  H13 UNL     1      -2.008   2.013  -0.828  1.00  0.00           H  
HETATM   36  H14 UNL     1      -0.385   2.987   1.147  1.00  0.00           H  
HETATM   37  H15 UNL     1      -0.426   0.102  -1.518  1.00  0.00           H  
HETATM   38  H16 UNL     1       0.261   1.751  -1.792  1.00  0.00           H  
HETATM   39  H17 UNL     1       1.273  -0.140  -2.687  1.00  0.00           H  
HETATM   40  H18 UNL     1       3.192  -1.298  -3.631  1.00  0.00           H  
HETATM   41  H19 UNL     1       5.232  -1.692  -2.220  1.00  0.00           H  
HETATM   42  H20 UNL     1       6.300  -1.287   0.276  1.00  0.00           H  
CONECT    1    2   23   24   25
CONECT    2    3    4    5
CONECT    3   26   27   28
CONECT    4   29   30   31
CONECT    5    6   32
CONECT    6    7   33   34
CONECT    7    8    9   35
CONECT    8   36
CONECT    9   10   37   38
CONECT   10   11
CONECT   11   12   12   22
CONECT   12   13   39
CONECT   13   14   14   40
CONECT   14   15   41
CONECT   15   16   22   22
CONECT   16   17   42
CONECT   17   18   20   20
CONECT   18   19   19   19
CONECT   20   21   22
END

HMDB0244489
     RDKit          3D
4-(2-Hydroxy-3-(tert-butylamino)propoxy)-3-iodo-1H-indole-2-carbonitrile
 42 43  0  0  0  0  0  0  0  0999 V2000
   -4.4993    0.1326    1.0668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4102   -0.4549    0.1516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7385   -1.9631    0.1242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6683    0.0761   -1.2046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1442   -0.3281    0.7174 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5559    0.9072    0.9883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1345    1.7330   -0.2181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5634    2.9433    0.1969 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0723    1.0188   -1.0252 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0932    0.7895   -0.2207 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1976    0.1278   -0.7583 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1394   -0.2999   -2.0667 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2290   -0.9539   -2.5933 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3540   -1.1756   -1.8279 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4032   -0.7406   -0.5120 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3740   -0.8313    0.4351 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9313   -0.2468    1.5659 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6629   -0.1305    2.8066 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2574   -0.0152    3.8079 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6498    0.2285    1.3390 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4323    1.2422    2.7135 I   0  0  0  0  0  0  0  0  0  0  0  0
    3.3133   -0.0787    0.0378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5754    1.2198    0.8419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3205   -0.0857    2.1222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4761   -0.2988    0.6966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3697   -2.4286    1.0821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8049   -2.1506    0.0287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1049   -2.4031   -0.6667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4307   -0.5945   -1.6998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7854    0.0090   -1.8875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1594    1.0697   -1.2298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9381   -1.0375    1.4451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1250    1.5676    1.6879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5990    0.7166    1.5568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0075    2.0125   -0.8280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3854    2.9867    1.1472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4258    0.1017   -1.5181 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2607    1.7513   -1.7921 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2733   -0.1404   -2.6870 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1915   -1.2977   -3.6310 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2317   -1.6917   -2.2202 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2996   -1.2869    0.2761 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
  2  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  3  0
 17 20  2  0
 20 21  1  0
 20 22  1  0
 22 11  1  0
 22 15  2  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  3 26  1  0
  3 27  1  0
  3 28  1  0
  4 29  1  0
  4 30  1  0
  4 31  1  0
  5 32  1  0
  6 33  1  0
  6 34  1  0
  7 35  1  0
  8 36  1  0
  9 37  1  0
  9 38  1  0
 12 39  1  0
 13 40  1  0
 14 41  1  0
 16 42  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
4-(2-Hydroxy-3-(tert-butylamino)propoxy)-3-iodo-1H-indole-2-carbonitrile	ChEBI

Chemical Formula

C₁₆H₂₀IN₃O₂

Average Molecular Weight

413.259

Monoisotopic Molecular Weight

413.06002

IUPAC Name

4-[3-(tert-butylamino)-2-hydroxypropoxy]-3-iodo-1H-indole-2-carbonitrile

Traditional Name

iodocyanopindolol

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C16H20IN3O2/c1-16(2,3)19-8-10(21)9-22-13-6-4-5-11-14(13)15(17)12(7-18)20-11/h4-6,10,19-21H,8-9H2,1-3H3

InChI Key

JBLUMBNIBNHRSO-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

aromatic ether (CHEBI:73370 )
organoiodine compound (CHEBI:73370 )
secondary alcohol (CHEBI:73370 )
indoles (CHEBI:73370 )
secondary amino compound (CHEBI:73370 )
nitrile (CHEBI:73370 )

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	2.64	ALOGPS
logP	2.57	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	11.63	ChemAxon
pKa (Strongest Basic)	9.75	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	95.06 m³·mol⁻¹	ChemAxon
Polarizability	37.07 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]+	179.264	30932474
DeepCCS	[M-H]-	176.906	30932474
DeepCCS	[M-2H]-	210.318	30932474
DeepCCS	[M+Na]+	185.545	30932474
AllCCS	[M+H]+	185.3	32859911
AllCCS	[M+H-H2O]+	182.7	32859911
AllCCS	[M+NH4]+	187.6	32859911
AllCCS	[M+Na]+	188.2	32859911
AllCCS	[M-H]-	183.2	32859911
AllCCS	[M+Na-2H]-	183.9	32859911
AllCCS	[M+HCOO]-	184.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
4-(2-Hydroxy-3-(tert-butylamino)propoxy)-3-iodo-1H-indole-2-carbonitrile	CC(C)(C)NCC(O)COC1=CC=CC2=C1C(I)=C(N2)C#N	3321.5	Standard polar	33892256
4-(2-Hydroxy-3-(tert-butylamino)propoxy)-3-iodo-1H-indole-2-carbonitrile	CC(C)(C)NCC(O)COC1=CC=CC2=C1C(I)=C(N2)C#N	2739.5	Standard non polar	33892256
4-(2-Hydroxy-3-(tert-butylamino)propoxy)-3-iodo-1H-indole-2-carbonitrile	CC(C)(C)NCC(O)COC1=CC=CC2=C1C(I)=C(N2)C#N	3000.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
4-(2-Hydroxy-3-(tert-butylamino)propoxy)-3-iodo-1H-indole-2-carbonitrile,2TMS,isomer #1	CC(C)(C)N(CC(COC1=CC=CC2=C1C(I)=C(C#N)[NH]2)O[Si](C)(C)C)[Si](C)(C)C	2985.3	Semi standard non polar	33892256
4-(2-Hydroxy-3-(tert-butylamino)propoxy)-3-iodo-1H-indole-2-carbonitrile,2TMS,isomer #1	CC(C)(C)N(CC(COC1=CC=CC2=C1C(I)=C(C#N)[NH]2)O[Si](C)(C)C)[Si](C)(C)C	2728.4	Standard non polar	33892256
4-(2-Hydroxy-3-(tert-butylamino)propoxy)-3-iodo-1H-indole-2-carbonitrile,2TMS,isomer #1	CC(C)(C)N(CC(COC1=CC=CC2=C1C(I)=C(C#N)[NH]2)O[Si](C)(C)C)[Si](C)(C)C	3477.3	Standard polar	33892256
4-(2-Hydroxy-3-(tert-butylamino)propoxy)-3-iodo-1H-indole-2-carbonitrile,2TMS,isomer #2	CC(C)(C)NCC(COC1=CC=CC2=C1C(I)=C(C#N)N2[Si](C)(C)C)O[Si](C)(C)C	2797.5	Semi standard non polar	33892256
4-(2-Hydroxy-3-(tert-butylamino)propoxy)-3-iodo-1H-indole-2-carbonitrile,2TMS,isomer #2	CC(C)(C)NCC(COC1=CC=CC2=C1C(I)=C(C#N)N2[Si](C)(C)C)O[Si](C)(C)C	2570.8	Standard non polar	33892256
4-(2-Hydroxy-3-(tert-butylamino)propoxy)-3-iodo-1H-indole-2-carbonitrile,2TMS,isomer #2	CC(C)(C)NCC(COC1=CC=CC2=C1C(I)=C(C#N)N2[Si](C)(C)C)O[Si](C)(C)C	3033.0	Standard polar	33892256
4-(2-Hydroxy-3-(tert-butylamino)propoxy)-3-iodo-1H-indole-2-carbonitrile,2TMS,isomer #3	CC(C)(C)N(CC(O)COC1=CC=CC2=C1C(I)=C(C#N)N2[Si](C)(C)C)[Si](C)(C)C	2959.3	Semi standard non polar	33892256
4-(2-Hydroxy-3-(tert-butylamino)propoxy)-3-iodo-1H-indole-2-carbonitrile,2TMS,isomer #3	CC(C)(C)N(CC(O)COC1=CC=CC2=C1C(I)=C(C#N)N2[Si](C)(C)C)[Si](C)(C)C	2726.4	Standard non polar	33892256
4-(2-Hydroxy-3-(tert-butylamino)propoxy)-3-iodo-1H-indole-2-carbonitrile,2TMS,isomer #3	CC(C)(C)N(CC(O)COC1=CC=CC2=C1C(I)=C(C#N)N2[Si](C)(C)C)[Si](C)(C)C	3180.7	Standard polar	33892256
4-(2-Hydroxy-3-(tert-butylamino)propoxy)-3-iodo-1H-indole-2-carbonitrile,3TMS,isomer #1	CC(C)(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	3032.3	Semi standard non polar	33892256
4-(2-Hydroxy-3-(tert-butylamino)propoxy)-3-iodo-1H-indole-2-carbonitrile,3TMS,isomer #1	CC(C)(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	2731.1	Standard non polar	33892256
4-(2-Hydroxy-3-(tert-butylamino)propoxy)-3-iodo-1H-indole-2-carbonitrile,3TMS,isomer #1	CC(C)(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	2954.4	Standard polar	33892256
4-(2-Hydroxy-3-(tert-butylamino)propoxy)-3-iodo-1H-indole-2-carbonitrile,2TBDMS,isomer #1	CC(C)(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	3480.9	Semi standard non polar	33892256
4-(2-Hydroxy-3-(tert-butylamino)propoxy)-3-iodo-1H-indole-2-carbonitrile,2TBDMS,isomer #1	CC(C)(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	3152.5	Standard non polar	33892256
4-(2-Hydroxy-3-(tert-butylamino)propoxy)-3-iodo-1H-indole-2-carbonitrile,2TBDMS,isomer #1	CC(C)(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	3561.3	Standard polar	33892256
4-(2-Hydroxy-3-(tert-butylamino)propoxy)-3-iodo-1H-indole-2-carbonitrile,2TBDMS,isomer #2	CC(C)(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	3197.1	Semi standard non polar	33892256
4-(2-Hydroxy-3-(tert-butylamino)propoxy)-3-iodo-1H-indole-2-carbonitrile,2TBDMS,isomer #2	CC(C)(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	2983.6	Standard non polar	33892256
4-(2-Hydroxy-3-(tert-butylamino)propoxy)-3-iodo-1H-indole-2-carbonitrile,2TBDMS,isomer #2	CC(C)(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	3171.5	Standard polar	33892256
4-(2-Hydroxy-3-(tert-butylamino)propoxy)-3-iodo-1H-indole-2-carbonitrile,2TBDMS,isomer #3	CC(C)(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	3437.6	Semi standard non polar	33892256
4-(2-Hydroxy-3-(tert-butylamino)propoxy)-3-iodo-1H-indole-2-carbonitrile,2TBDMS,isomer #3	CC(C)(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	3103.3	Standard non polar	33892256
4-(2-Hydroxy-3-(tert-butylamino)propoxy)-3-iodo-1H-indole-2-carbonitrile,2TBDMS,isomer #3	CC(C)(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	3275.9	Standard polar	33892256
4-(2-Hydroxy-3-(tert-butylamino)propoxy)-3-iodo-1H-indole-2-carbonitrile,3TBDMS,isomer #1	CC(C)(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	3653.2	Semi standard non polar	33892256
4-(2-Hydroxy-3-(tert-butylamino)propoxy)-3-iodo-1H-indole-2-carbonitrile,3TBDMS,isomer #1	CC(C)(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	3293.1	Standard non polar	33892256
4-(2-Hydroxy-3-(tert-butylamino)propoxy)-3-iodo-1H-indole-2-carbonitrile,3TBDMS,isomer #1	CC(C)(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	3160.1	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 4-(2-Hydroxy-3-(tert-butylamino)propoxy)-3-iodo-1H-indole-2-carbonitrile GC-MS (Non-derivatized) - 70eV, Positive	splash10-053r-9154000000-2c7592e7c4a5aa8aa50b	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-(2-Hydroxy-3-(tert-butylamino)propoxy)-3-iodo-1H-indole-2-carbonitrile GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-(2-Hydroxy-3-(tert-butylamino)propoxy)-3-iodo-1H-indole-2-carbonitrile GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-(2-Hydroxy-3-(tert-butylamino)propoxy)-3-iodo-1H-indole-2-carbonitrile GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-(2-Hydroxy-3-(tert-butylamino)propoxy)-3-iodo-1H-indole-2-carbonitrile GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-(2-Hydroxy-3-(tert-butylamino)propoxy)-3-iodo-1H-indole-2-carbonitrile GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-(2-Hydroxy-3-(tert-butylamino)propoxy)-3-iodo-1H-indole-2-carbonitrile GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-(2-Hydroxy-3-(tert-butylamino)propoxy)-3-iodo-1H-indole-2-carbonitrile GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-(2-Hydroxy-3-(tert-butylamino)propoxy)-3-iodo-1H-indole-2-carbonitrile 10V, Positive-QTOF	splash10-03di-0002900000-3d4d000f725babc17e84	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-(2-Hydroxy-3-(tert-butylamino)propoxy)-3-iodo-1H-indole-2-carbonitrile 20V, Positive-QTOF	splash10-0a4i-2019000000-b199c036d580f8f35417	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-(2-Hydroxy-3-(tert-butylamino)propoxy)-3-iodo-1H-indole-2-carbonitrile 40V, Positive-QTOF	splash10-0a4i-9110000000-a80ec132779fa4d5fd36	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-(2-Hydroxy-3-(tert-butylamino)propoxy)-3-iodo-1H-indole-2-carbonitrile 10V, Negative-QTOF	splash10-03di-0000900000-3421a6f244f6dcfa8130	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-(2-Hydroxy-3-(tert-butylamino)propoxy)-3-iodo-1H-indole-2-carbonitrile 20V, Negative-QTOF	splash10-053r-0190000000-a48d2c99b48588afbf60	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-(2-Hydroxy-3-(tert-butylamino)propoxy)-3-iodo-1H-indole-2-carbonitrile 40V, Negative-QTOF	splash10-053s-6980000000-80b5082d35efe3794f2e	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

162764

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Iodocyanopindolol

METLIN ID

Not Available

PubChem Compound

187238

PDB ID

Not Available

ChEBI ID

73370

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 4-(2-Hydroxy-3-(tert-butylamino)propoxy)-3-iodo-1H-indole-2-carbonitrile (HMDB0244489)

MOL for HMDB0244489 (4-(2-Hydroxy-3-(tert-butylamino)propoxy)-3-iodo-1H-indole-2-carbonitrile)

3D MOL for HMDB0244489 (4-(2-Hydroxy-3-(tert-butylamino)propoxy)-3-iodo-1H-indole-2-carbonitrile)

3D SDF for HMDB0244489 (4-(2-Hydroxy-3-(tert-butylamino)propoxy)-3-iodo-1H-indole-2-carbonitrile)

3D-SDF for HMDB0244489 (4-(2-Hydroxy-3-(tert-butylamino)propoxy)-3-iodo-1H-indole-2-carbonitrile)

PDB for HMDB0244489 (4-(2-Hydroxy-3-(tert-butylamino)propoxy)-3-iodo-1H-indole-2-carbonitrile)

3D PDB for HMDB0244489 (4-(2-Hydroxy-3-(tert-butylamino)propoxy)-3-iodo-1H-indole-2-carbonitrile)

SMILES for HMDB0244489 (4-(2-Hydroxy-3-(tert-butylamino)propoxy)-3-iodo-1H-indole-2-carbonitrile)

INCHI for HMDB0244489 (4-(2-Hydroxy-3-(tert-butylamino)propoxy)-3-iodo-1H-indole-2-carbonitrile)

Structure for HMDB0244489 (4-(2-Hydroxy-3-(tert-butylamino)propoxy)-3-iodo-1H-indole-2-carbonitrile)

3D Structure for HMDB0244489 (4-(2-Hydroxy-3-(tert-butylamino)propoxy)-3-iodo-1H-indole-2-carbonitrile)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra