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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 11:53:37 UTC

Update Date

2021-09-26 23:06:41 UTC

HMDB ID

HMDB0253447

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Indanidine

Description

N-(4,5-dihydro-1H-imidazol-2-yl)-2-methyl-2H-indazol-4-amine belongs to the class of organic compounds known as indazoles. Indazoles are compounds containing an indazole, which is structurally characterized by a pyrazole fused to a benzene. Based on a literature review very few articles have been published on N-(4,5-dihydro-1H-imidazol-2-yl)-2-methyl-2H-indazol-4-amine. This compound has been identified in human blood as reported by (PMID: 31557052 ). Indanidine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Indanidine 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

HMDB0253447
     RDKit          3D
Indanidine
 29 31  0  0  0  0  0  0  0  0999 V2000
   -4.2733    2.5504    0.3075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3696    1.3958    0.2821 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0412    1.4234    0.0915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5159    0.1504    0.1302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2463   -0.3600   -0.0042 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8237    0.5336   -0.2352 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1777    0.0642   -0.3852 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7461   -0.3900   -1.4458 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1161   -0.7556   -1.1708 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4008    0.0305    0.0877 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0907    0.0599    0.7035 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0865   -1.7246    0.0945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1476   -2.5775    0.3206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4113   -2.0423    0.4520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6152   -0.6806    0.3599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6899    0.1277    0.4402 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2242    2.2176    0.7441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4866    2.8606   -0.7340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7690    3.3404    0.8966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4167    2.3012   -0.0750 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6308    1.5520   -0.2986 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1254   -1.8459   -0.9480 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8053   -0.4862   -1.9951 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1571   -0.4588    0.7293 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6755    1.0615   -0.2017 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9074    0.0740    1.7224 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9239   -2.0990   -0.0154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0128   -3.6509    0.3970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2743   -2.6719    0.6303 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
  5 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16  2  1  0
 15  4  1  0
 11  7  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  3 20  1  0
  6 21  1  0
  9 22  1  0
  9 23  1  0
 10 24  1  0
 10 25  1  0
 11 26  1  0
 12 27  1  0
 13 28  1  0
 14 29  1  0
M  END


  Mrv1652309112113532D          

 16 18  0  0  0  0            999 V2000
   -1.4534   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284   -0.6979    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -0.0305    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -2.3479    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -2.7604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5549   -3.5809    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2521   -3.7525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6646   -3.0380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1126   -2.4249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  2  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  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  1  0  0  0  0
 15 16  1  0  0  0  0
 12 16  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0253447

> <DATABASE_NAME>
hmdb

> <SMILES>
CN1C=C2C(C=CC=C2NC2=NCCN2)=N1

> <INCHI_IDENTIFIER>
InChI=1S/C11H13N5/c1-16-7-8-9(3-2-4-10(8)15-16)14-11-12-5-6-13-11/h2-4,7H,5-6H2,1H3,(H2,12,13,14)

> <INCHI_KEY>
PNHJTLDBYZVCGW-UHFFFAOYSA-N

> <FORMULA>
C11H13N5

> <MOLECULAR_WEIGHT>
215.26

> <EXACT_MASS>
215.117095439

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_POLARIZABILITY>
23.43392396528219

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-(4,5-dihydro-1H-imidazol-2-yl)-2-methyl-2H-indazol-4-amine

> <ALOGPS_LOGP>
1.28

> <JCHEM_LOGP>
1.080186491

> <ALOGPS_LOGS>
-2.39

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.036224077434662

> <JCHEM_POLAR_SURFACE_AREA>
54.24

> <JCHEM_REFRACTIVITY>
74.4608

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.83e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
indanidine

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0253447
     RDKit          3D
Indanidine
 29 31  0  0  0  0  0  0  0  0999 V2000
   -4.2733    2.5504    0.3075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3696    1.3958    0.2821 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0412    1.4234    0.0915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5159    0.1504    0.1302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2463   -0.3600   -0.0042 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8237    0.5336   -0.2352 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1777    0.0642   -0.3852 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7461   -0.3900   -1.4458 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1161   -0.7556   -1.1708 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4008    0.0305    0.0877 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0907    0.0599    0.7035 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0865   -1.7246    0.0945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1476   -2.5775    0.3206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4113   -2.0423    0.4520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6152   -0.6806    0.3599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6899    0.1277    0.4402 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2242    2.2176    0.7441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4866    2.8606   -0.7340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7690    3.3404    0.8966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4167    2.3012   -0.0750 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6308    1.5520   -0.2986 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1254   -1.8459   -0.9480 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8053   -0.4862   -1.9951 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1571   -0.4588    0.7293 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6755    1.0615   -0.2017 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9074    0.0740    1.7224 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9239   -2.0990   -0.0154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0128   -3.6509    0.3970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2743   -2.6719    0.6303 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
  5 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16  2  1  0
 15  4  1  0
 11  7  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  3 20  1  0
  6 21  1  0
  9 22  1  0
  9 23  1  0
 10 24  1  0
 10 25  1  0
 11 26  1  0
 12 27  1  0
 13 28  1  0
 14 29  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0      -2.713  -1.303   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0      -1.173  -1.303   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0      -0.268  -2.549   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.197  -2.073   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.197  -0.533   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0      -0.268  -0.057   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0       2.530   0.237   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.864  -0.533   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.864  -2.073   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.530  -2.843   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0       2.530  -4.383   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0       1.197  -5.153   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0       1.036  -6.684   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0      -0.471  -7.005   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.241  -5.671   0.000  0.00  0.00           C+0
HETATM   16  N   UNK     0      -0.210  -4.526   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3    6                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   10                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5    2                                                       
CONECT    7    5    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9    4   11                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   16                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   12                                                       
MASTER        0    0    0    0    0    0    0    0   16    0   36    0
END

COMPND    HMDB0253447
HETATM    1  C1  UNL     1      -4.273   2.550   0.308  1.00  0.00           C  
HETATM    2  N1  UNL     1      -3.370   1.396   0.282  1.00  0.00           N  
HETATM    3  C2  UNL     1      -2.041   1.423   0.091  1.00  0.00           C  
HETATM    4  C3  UNL     1      -1.516   0.150   0.130  1.00  0.00           C  
HETATM    5  C4  UNL     1      -0.246  -0.360  -0.004  1.00  0.00           C  
HETATM    6  N2  UNL     1       0.824   0.534  -0.235  1.00  0.00           N  
HETATM    7  C5  UNL     1       2.178   0.064  -0.385  1.00  0.00           C  
HETATM    8  N3  UNL     1       2.746  -0.390  -1.446  1.00  0.00           N  
HETATM    9  C6  UNL     1       4.116  -0.756  -1.171  1.00  0.00           C  
HETATM   10  C7  UNL     1       4.401   0.031   0.088  1.00  0.00           C  
HETATM   11  N4  UNL     1       3.091   0.060   0.703  1.00  0.00           N  
HETATM   12  C8  UNL     1      -0.086  -1.725   0.094  1.00  0.00           C  
HETATM   13  C9  UNL     1      -1.148  -2.577   0.321  1.00  0.00           C  
HETATM   14  C10 UNL     1      -2.411  -2.042   0.452  1.00  0.00           C  
HETATM   15  C11 UNL     1      -2.615  -0.681   0.360  1.00  0.00           C  
HETATM   16  N5  UNL     1      -3.690   0.128   0.440  1.00  0.00           N  
HETATM   17  H1  UNL     1      -5.224   2.218   0.744  1.00  0.00           H  
HETATM   18  H2  UNL     1      -4.487   2.861  -0.734  1.00  0.00           H  
HETATM   19  H3  UNL     1      -3.769   3.340   0.897  1.00  0.00           H  
HETATM   20  H4  UNL     1      -1.417   2.301  -0.075  1.00  0.00           H  
HETATM   21  H5  UNL     1       0.631   1.552  -0.299  1.00  0.00           H  
HETATM   22  H6  UNL     1       4.125  -1.846  -0.948  1.00  0.00           H  
HETATM   23  H7  UNL     1       4.805  -0.486  -1.995  1.00  0.00           H  
HETATM   24  H8  UNL     1       5.157  -0.459   0.729  1.00  0.00           H  
HETATM   25  H9  UNL     1       4.675   1.062  -0.202  1.00  0.00           H  
HETATM   26  H10 UNL     1       2.907   0.074   1.722  1.00  0.00           H  
HETATM   27  H11 UNL     1       0.924  -2.099  -0.015  1.00  0.00           H  
HETATM   28  H12 UNL     1      -1.013  -3.651   0.397  1.00  0.00           H  
HETATM   29  H13 UNL     1      -3.274  -2.672   0.630  1.00  0.00           H  
CONECT    1    2   17   18   19
CONECT    2    3   16
CONECT    3    4    4   20
CONECT    4    5   15
CONECT    5    6   12   12
CONECT    6    7   21
CONECT    7    8    8   11
CONECT    8    9
CONECT    9   10   22   23
CONECT   10   11   24   25
CONECT   11   26
CONECT   12   13   27
CONECT   13   14   14   28
CONECT   14   15   29
CONECT   15   16   16
END

HMDB0253447
     RDKit          3D
Indanidine
 29 31  0  0  0  0  0  0  0  0999 V2000
   -4.2733    2.5504    0.3075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3696    1.3958    0.2821 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0412    1.4234    0.0915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5159    0.1504    0.1302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2463   -0.3600   -0.0042 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8237    0.5336   -0.2352 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1777    0.0642   -0.3852 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7461   -0.3900   -1.4458 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1161   -0.7556   -1.1708 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4008    0.0305    0.0877 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0907    0.0599    0.7035 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0865   -1.7246    0.0945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1476   -2.5775    0.3206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4113   -2.0423    0.4520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6152   -0.6806    0.3599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6899    0.1277    0.4402 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2242    2.2176    0.7441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4866    2.8606   -0.7340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7690    3.3404    0.8966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4167    2.3012   -0.0750 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6308    1.5520   -0.2986 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1254   -1.8459   -0.9480 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8053   -0.4862   -1.9951 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1571   -0.4588    0.7293 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6755    1.0615   -0.2017 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9074    0.0740    1.7224 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9239   -2.0990   -0.0154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0128   -3.6509    0.3970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2743   -2.6719    0.6303 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
  5 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16  2  1  0
 15  4  1  0
 11  7  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  3 20  1  0
  6 21  1  0
  9 22  1  0
  9 23  1  0
 10 24  1  0
 10 25  1  0
 11 26  1  0
 12 27  1  0
 13 28  1  0
 14 29  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
4-(2-Imidazoline-amino)-2-methylindazol-chlorhydrate	MeSH

Chemical Formula

C₁₁H₁₃N₅

Average Molecular Weight

215.26

Monoisotopic Molecular Weight

215.117095439

IUPAC Name

N-(4,5-dihydro-1H-imidazol-2-yl)-2-methyl-2H-indazol-4-amine

Traditional Name

indanidine

CAS Registry Number

Not Available

SMILES

CN1C=C2C(C=CC=C2NC2=NCCN2)=N1

InChI Identifier

InChI=1S/C11H13N5/c1-16-7-8-9(3-2-4-10(8)15-16)14-11-12-5-6-13-11/h2-4,7H,5-6H2,1H3,(H2,12,13,14)

InChI Key

PNHJTLDBYZVCGW-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as indazoles. Indazoles are compounds containing an indazole, which is structurally characterized by a pyrazole fused to a benzene.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzopyrazoles

Sub Class

Indazoles

Direct Parent

Indazoles

Alternative Parents

Substituents

Benzopyrazole
Indazole
Benzenoid
Azole
Heteroaromatic compound
2-imidazoline
Pyrazole
Guanidine
Azacycle
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Carboximidamide
Organic nitrogen compound
Organonitrogen compound
Organopnictogen compound
Hydrocarbon derivative
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	1.28	ALOGPS
logP	1.08	ChemAxon
logS	-2.4	ALOGPS
pKa (Strongest Basic)	9.04	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	54.24 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	74.46 m³·mol⁻¹	ChemAxon
Polarizability	23.43 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	141.107	30932474
DeepCCS	[M-H]-	138.712	30932474
DeepCCS	[M-2H]-	173.766	30932474
DeepCCS	[M+Na]+	148.43	30932474
AllCCS	[M+H]+	148.6	32859911
AllCCS	[M+H-H2O]+	144.4	32859911
AllCCS	[M+NH4]+	152.5	32859911
AllCCS	[M+Na]+	153.6	32859911
AllCCS	[M-H]-	152.3	32859911
AllCCS	[M+Na-2H]-	152.1	32859911
AllCCS	[M+HCOO]-	152.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Indanidine	CN1C=C2C(C=CC=C2NC2=NCCN2)=N1	3174.0	Standard polar	33892256
Indanidine	CN1C=C2C(C=CC=C2NC2=NCCN2)=N1	2331.6	Standard non polar	33892256
Indanidine	CN1C=C2C(C=CC=C2NC2=NCCN2)=N1	2399.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Indanidine,1TMS,isomer #1	CN1C=C2C(N(C3=NCCN3)[Si](C)(C)C)=CC=CC2=N1	2345.0	Semi standard non polar	33892256
Indanidine,1TMS,isomer #1	CN1C=C2C(N(C3=NCCN3)[Si](C)(C)C)=CC=CC2=N1	2240.1	Standard non polar	33892256
Indanidine,1TMS,isomer #1	CN1C=C2C(N(C3=NCCN3)[Si](C)(C)C)=CC=CC2=N1	4429.4	Standard polar	33892256
Indanidine,1TMS,isomer #2	CN1C=C2C(NC3=NCCN3[Si](C)(C)C)=CC=CC2=N1	2407.0	Semi standard non polar	33892256
Indanidine,1TMS,isomer #2	CN1C=C2C(NC3=NCCN3[Si](C)(C)C)=CC=CC2=N1	2303.7	Standard non polar	33892256
Indanidine,1TMS,isomer #2	CN1C=C2C(NC3=NCCN3[Si](C)(C)C)=CC=CC2=N1	3880.6	Standard polar	33892256
Indanidine,2TMS,isomer #1	CN1C=C2C(N(C3=NCCN3[Si](C)(C)C)[Si](C)(C)C)=CC=CC2=N1	2354.7	Semi standard non polar	33892256
Indanidine,2TMS,isomer #1	CN1C=C2C(N(C3=NCCN3[Si](C)(C)C)[Si](C)(C)C)=CC=CC2=N1	2360.0	Standard non polar	33892256
Indanidine,2TMS,isomer #1	CN1C=C2C(N(C3=NCCN3[Si](C)(C)C)[Si](C)(C)C)=CC=CC2=N1	3468.8	Standard polar	33892256
Indanidine,1TBDMS,isomer #1	CN1C=C2C(N(C3=NCCN3)[Si](C)(C)C(C)(C)C)=CC=CC2=N1	2589.9	Semi standard non polar	33892256
Indanidine,1TBDMS,isomer #1	CN1C=C2C(N(C3=NCCN3)[Si](C)(C)C(C)(C)C)=CC=CC2=N1	2446.1	Standard non polar	33892256
Indanidine,1TBDMS,isomer #1	CN1C=C2C(N(C3=NCCN3)[Si](C)(C)C(C)(C)C)=CC=CC2=N1	4450.4	Standard polar	33892256
Indanidine,1TBDMS,isomer #2	CN1C=C2C(NC3=NCCN3[Si](C)(C)C(C)(C)C)=CC=CC2=N1	2671.1	Semi standard non polar	33892256
Indanidine,1TBDMS,isomer #2	CN1C=C2C(NC3=NCCN3[Si](C)(C)C(C)(C)C)=CC=CC2=N1	2495.7	Standard non polar	33892256
Indanidine,1TBDMS,isomer #2	CN1C=C2C(NC3=NCCN3[Si](C)(C)C(C)(C)C)=CC=CC2=N1	4014.4	Standard polar	33892256
Indanidine,2TBDMS,isomer #1	CN1C=C2C(N(C3=NCCN3[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=CC2=N1	2744.6	Semi standard non polar	33892256
Indanidine,2TBDMS,isomer #1	CN1C=C2C(N(C3=NCCN3[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=CC2=N1	2757.8	Standard non polar	33892256
Indanidine,2TBDMS,isomer #1	CN1C=C2C(N(C3=NCCN3[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=CC2=N1	3511.0	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Indanidine GC-MS (Non-derivatized) - 70eV, Positive	splash10-0079-0910000000-3136697d3238bc36d392	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Indanidine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Indanidine 10V, Positive-QTOF	splash10-014i-0090000000-a98a8a4eed188a12e42c	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Indanidine 20V, Positive-QTOF	splash10-014i-0490000000-d848e9a2c3bab0212401	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Indanidine 40V, Positive-QTOF	splash10-01c9-0900000000-173a44a4a8bf1ce39aeb	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Indanidine 10V, Negative-QTOF	splash10-03di-0090000000-bcde39483fb5e7054352	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Indanidine 20V, Negative-QTOF	splash10-03di-0390000000-5b52098326482b5c7696	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Indanidine 40V, Negative-QTOF	splash10-00di-0900000000-f13907be25b641783482	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

108770

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

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 Indanidine (HMDB0253447)

MOL for HMDB0253447 (Indanidine)

3D MOL for HMDB0253447 (Indanidine)

3D SDF for HMDB0253447 (Indanidine)

3D-SDF for HMDB0253447 (Indanidine)

PDB for HMDB0253447 (Indanidine)

3D PDB for HMDB0253447 (Indanidine)

SMILES for HMDB0253447 (Indanidine)

INCHI for HMDB0253447 (Indanidine)

Structure for HMDB0253447 (Indanidine)

3D Structure for HMDB0253447 (Indanidine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra