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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 00:53:09 UTC

Update Date

2021-09-26 22:57:38 UTC

HMDB ID

HMDB0247759

Secondary Accession Numbers

None

Metabolite Identification

Common Name

(R)-1-(5-Tert-Butyl-2,3-dihydro-1H-inden-1-yl)-3-(1H-indazol-4-yl)urea

Description

(R)-1-(5-Tert-Butyl-2,3-dihydro-1H-inden-1-yl)-3-(1H-indazol-4-yl)urea, also known as ABT 102, 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 (R)-1-(5-Tert-Butyl-2,3-dihydro-1H-inden-1-yl)-3-(1H-indazol-4-yl)urea. This compound has been identified in human blood as reported by (PMID: 31557052 ). (r)-1-(5-tert-butyl-2,3-dihydro-1h-inden-1-yl)-3-(1h-indazol-4-yl)urea is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically (R)-1-(5-Tert-Butyl-2,3-dihydro-1H-inden-1-yl)-3-(1H-indazol-4-yl)urea 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


  Mrv1652309112102532D          

 26 29  0  0  0  0            999 V2000
   -2.1316    2.6908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3246    2.8624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1531    2.0554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4961    3.6693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5176    3.0339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2627    3.8185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5443    3.9900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0963    3.3769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8414    2.5923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0344    2.4208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8500    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7638    4.5330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9568    4.7045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    3.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8500    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    2.0625    0.0000 N   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 N   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
  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  2  0  0  0  0
  6  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
  5 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  7 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 18 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 22 26  1  0  0  0  0
M  END

HMDB0247759
     RDKit          3D
(R)-1-(5-Tert-Butyl-2,3-dihydro-1H-inden-1-yl)-3-(1H-indazol-4-yl)urea
 50 53  0  0  0  0  0  0  0  0999 V2000
   -6.0110   -0.4303   -1.5334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2279   -0.6565   -0.2582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1464   -2.1306    0.0635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9897   -0.0034    0.8807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8539   -0.0497   -0.3180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1738    0.1609   -1.5000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9087    0.7179   -1.5166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2510    1.0948   -0.3559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9383    0.8824    0.8223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2001    0.3277    0.8422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0853    1.3503    1.9390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2586    2.4250    1.2526 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0919    1.6760   -0.0562 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0403    0.6819    0.3051 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4185    0.8578   -0.0704 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7811    1.8732   -0.7026 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3848   -0.1208    0.2729 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7704   -0.1029    0.0065 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4646    0.9390   -0.5550 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8494    0.9059   -0.7617 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5356   -0.2056   -0.3903 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8446   -1.2649    0.1782 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2974   -2.4571    0.6240 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2527   -3.1488    1.0906 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1385   -2.4102    0.9486 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4882   -1.2136    0.3721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0796   -0.1962   -1.2679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6019    0.4849   -1.9975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9655   -1.3118   -2.2067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3366   -2.2958    0.7850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0929   -2.4117    0.5997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1079   -2.7726   -0.8226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7693   -0.5535    1.8257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0658   -0.0287    0.6269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6222    1.0341    0.9621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7011   -0.1375   -2.4149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4140    0.8619   -2.4857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7258    0.1673    1.7940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4056    0.5555    2.2941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6872    1.7839    2.7714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9014    3.2944    0.9780 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6489    2.7020    1.8113 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4843    2.3647   -0.7931 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7356   -0.1616    0.8180 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9527   -0.9622    0.7988 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9876    1.8300   -0.8624 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3464    1.7439   -1.2094 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5987   -0.2369   -0.5484 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2972   -2.7552    0.5952 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1120   -2.6972    1.2317 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  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 10  5  1  0
 26 18  1  0
 13  8  1  0
 26 22  2  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  3 30  1  0
  3 31  1  0
  3 32  1  0
  4 33  1  0
  4 34  1  0
  4 35  1  0
  6 36  1  0
  7 37  1  0
 10 38  1  0
 11 39  1  0
 11 40  1  0
 12 41  1  0
 12 42  1  0
 13 43  1  0
 14 44  1  0
 17 45  1  0
 19 46  1  0
 20 47  1  0
 21 48  1  0
 23 49  1  0
 25 50  1  0
M  END


  Mrv1652309112102532D          

 26 29  0  0  0  0            999 V2000
   -2.1316    2.6908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3246    2.8624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1531    2.0554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4961    3.6693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5176    3.0339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2627    3.8185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5443    3.9900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0963    3.3769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8414    2.5923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0344    2.4208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8500    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7638    4.5330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9568    4.7045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    3.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8500    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    2.0625    0.0000 N   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 N   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
  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  2  0  0  0  0
  6  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
  5 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  7 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 18 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 22 26  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0247759

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)(C)C1=CC2=C(C=C1)C(CC2)NC(=O)NC1=CC=CC2=C1C=NN2

> <INCHI_IDENTIFIER>
InChI=1S/C21H24N4O/c1-21(2,3)14-8-9-15-13(11-14)7-10-18(15)24-20(26)23-17-5-4-6-19-16(17)12-22-25-19/h4-6,8-9,11-12,18H,7,10H2,1-3H3,(H,22,25)(H2,23,24,26)

> <INCHI_KEY>
TYOYXJNGINZFET-UHFFFAOYSA-N

> <FORMULA>
C21H24N4O

> <MOLECULAR_WEIGHT>
348.45

> <EXACT_MASS>
348.195011409

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_POLARIZABILITY>
39.23456001896837

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(5-tert-butyl-2,3-dihydro-1H-inden-1-yl)-1-(1H-indazol-4-yl)urea

> <ALOGPS_LOGP>
4.36

> <JCHEM_LOGP>
4.237902217000001

> <ALOGPS_LOGS>
-4.85

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.785398336093003

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.87583709927126

> <JCHEM_PKA_STRONGEST_BASIC>
1.5979400396690355

> <JCHEM_POLAR_SURFACE_AREA>
69.81

> <JCHEM_REFRACTIVITY>
105.36880000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.97e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(5-tert-butyl-2,3-dihydro-1H-inden-1-yl)-1-(1H-indazol-4-yl)urea

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0247759
     RDKit          3D
(R)-1-(5-Tert-Butyl-2,3-dihydro-1H-inden-1-yl)-3-(1H-indazol-4-yl)urea
 50 53  0  0  0  0  0  0  0  0999 V2000
   -6.0110   -0.4303   -1.5334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2279   -0.6565   -0.2582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1464   -2.1306    0.0635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9897   -0.0034    0.8807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8539   -0.0497   -0.3180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1738    0.1609   -1.5000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9087    0.7179   -1.5166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2510    1.0948   -0.3559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9383    0.8824    0.8223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2001    0.3277    0.8422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0853    1.3503    1.9390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2586    2.4250    1.2526 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0919    1.6760   -0.0562 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0403    0.6819    0.3051 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4185    0.8578   -0.0704 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7811    1.8732   -0.7026 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3848   -0.1208    0.2729 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7704   -0.1029    0.0065 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4646    0.9390   -0.5550 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8494    0.9059   -0.7617 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5356   -0.2056   -0.3903 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8446   -1.2649    0.1782 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2974   -2.4571    0.6240 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2527   -3.1488    1.0906 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1385   -2.4102    0.9486 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4882   -1.2136    0.3721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0796   -0.1962   -1.2679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6019    0.4849   -1.9975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9655   -1.3118   -2.2067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3366   -2.2958    0.7850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0929   -2.4117    0.5997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1079   -2.7726   -0.8226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7693   -0.5535    1.8257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0658   -0.0287    0.6269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6222    1.0341    0.9621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7011   -0.1375   -2.4149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4140    0.8619   -2.4857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7258    0.1673    1.7940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4056    0.5555    2.2941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6872    1.7839    2.7714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9014    3.2944    0.9780 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6489    2.7020    1.8113 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4843    2.3647   -0.7931 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7356   -0.1616    0.8180 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9527   -0.9622    0.7988 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9876    1.8300   -0.8624 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3464    1.7439   -1.2094 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5987   -0.2369   -0.5484 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2972   -2.7552    0.5952 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1120   -2.6972    1.2317 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  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 10  5  1  0
 26 18  1  0
 13  8  1  0
 26 22  2  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  3 30  1  0
  3 31  1  0
  3 32  1  0
  4 33  1  0
  4 34  1  0
  4 35  1  0
  6 36  1  0
  7 37  1  0
 10 38  1  0
 11 39  1  0
 11 40  1  0
 12 41  1  0
 12 42  1  0
 13 43  1  0
 14 44  1  0
 17 45  1  0
 19 46  1  0
 20 47  1  0
 21 48  1  0
 23 49  1  0
 25 50  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      -3.979   5.023   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.473   5.343   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.152   3.837   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.793   6.849   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.966   5.663   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.490   7.128   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.016   7.448   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.046   6.304   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.571   4.839   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.064   4.519   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.453   6.930   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.292   8.462   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.786   8.782   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0       4.787   6.160   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0       4.787   4.620   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       3.453   3.850   0.000  0.00  0.00           O+0
HETATM   17  N   UNK     0       6.121   3.850   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0       6.121   2.310   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       7.454   1.540   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       7.454   0.000   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.121  -0.770   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.787   0.000   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.787   1.540   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.322   2.016   0.000  0.00  0.00           C+0
HETATM   25  N   UNK     0       2.417   0.770   0.000  0.00  0.00           N+0
HETATM   26  N   UNK     0       3.322  -0.476   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3    4    5                                             
CONECT    3    2                                                            
CONECT    4    2                                                            
CONECT    5    2    6   10                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   13                                                  
CONECT    8    7    9   11                                                  
CONECT    9    8   10                                                       
CONECT   10    9    5                                                       
CONECT   11    8   12   14                                                  
CONECT   12   11   13                                                       
CONECT   13   12    7                                                       
CONECT   14   11   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17   19   23                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   26                                                  
CONECT   23   22   18   24                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   22                                                       
MASTER        0    0    0    0    0    0    0    0   26    0   58    0
END

COMPND    HMDB0247759
HETATM    1  C1  UNL     1      -6.011  -0.430  -1.533  1.00  0.00           C  
HETATM    2  C2  UNL     1      -5.228  -0.656  -0.258  1.00  0.00           C  
HETATM    3  C3  UNL     1      -5.146  -2.131   0.064  1.00  0.00           C  
HETATM    4  C4  UNL     1      -5.990  -0.003   0.881  1.00  0.00           C  
HETATM    5  C5  UNL     1      -3.854  -0.050  -0.318  1.00  0.00           C  
HETATM    6  C6  UNL     1      -3.174   0.161  -1.500  1.00  0.00           C  
HETATM    7  C7  UNL     1      -1.909   0.718  -1.517  1.00  0.00           C  
HETATM    8  C8  UNL     1      -1.251   1.095  -0.356  1.00  0.00           C  
HETATM    9  C9  UNL     1      -1.938   0.882   0.822  1.00  0.00           C  
HETATM   10  C10 UNL     1      -3.200   0.328   0.842  1.00  0.00           C  
HETATM   11  C11 UNL     1      -1.085   1.350   1.939  1.00  0.00           C  
HETATM   12  C12 UNL     1      -0.259   2.425   1.253  1.00  0.00           C  
HETATM   13  C13 UNL     1       0.092   1.676  -0.056  1.00  0.00           C  
HETATM   14  N1  UNL     1       1.040   0.682   0.305  1.00  0.00           N  
HETATM   15  C14 UNL     1       2.418   0.858  -0.070  1.00  0.00           C  
HETATM   16  O1  UNL     1       2.781   1.873  -0.703  1.00  0.00           O  
HETATM   17  N2  UNL     1       3.385  -0.121   0.273  1.00  0.00           N  
HETATM   18  C15 UNL     1       4.770  -0.103   0.006  1.00  0.00           C  
HETATM   19  C16 UNL     1       5.465   0.939  -0.555  1.00  0.00           C  
HETATM   20  C17 UNL     1       6.849   0.906  -0.762  1.00  0.00           C  
HETATM   21  C18 UNL     1       7.536  -0.206  -0.390  1.00  0.00           C  
HETATM   22  C19 UNL     1       6.845  -1.265   0.178  1.00  0.00           C  
HETATM   23  N3  UNL     1       7.297  -2.457   0.624  1.00  0.00           N  
HETATM   24  N4  UNL     1       6.253  -3.149   1.091  1.00  0.00           N  
HETATM   25  C20 UNL     1       5.139  -2.410   0.949  1.00  0.00           C  
HETATM   26  C21 UNL     1       5.488  -1.214   0.372  1.00  0.00           C  
HETATM   27  H1  UNL     1      -7.080  -0.196  -1.268  1.00  0.00           H  
HETATM   28  H2  UNL     1      -5.602   0.485  -1.997  1.00  0.00           H  
HETATM   29  H3  UNL     1      -5.965  -1.312  -2.207  1.00  0.00           H  
HETATM   30  H4  UNL     1      -4.337  -2.296   0.785  1.00  0.00           H  
HETATM   31  H5  UNL     1      -6.093  -2.412   0.600  1.00  0.00           H  
HETATM   32  H6  UNL     1      -5.108  -2.773  -0.823  1.00  0.00           H  
HETATM   33  H7  UNL     1      -5.769  -0.554   1.826  1.00  0.00           H  
HETATM   34  H8  UNL     1      -7.066  -0.029   0.627  1.00  0.00           H  
HETATM   35  H9  UNL     1      -5.622   1.034   0.962  1.00  0.00           H  
HETATM   36  H10 UNL     1      -3.701  -0.138  -2.415  1.00  0.00           H  
HETATM   37  H11 UNL     1      -1.414   0.862  -2.486  1.00  0.00           H  
HETATM   38  H12 UNL     1      -3.726   0.167   1.794  1.00  0.00           H  
HETATM   39  H13 UNL     1      -0.406   0.555   2.294  1.00  0.00           H  
HETATM   40  H14 UNL     1      -1.687   1.784   2.771  1.00  0.00           H  
HETATM   41  H15 UNL     1      -0.901   3.294   0.978  1.00  0.00           H  
HETATM   42  H16 UNL     1       0.649   2.702   1.811  1.00  0.00           H  
HETATM   43  H17 UNL     1       0.484   2.365  -0.793  1.00  0.00           H  
HETATM   44  H18 UNL     1       0.736  -0.162   0.818  1.00  0.00           H  
HETATM   45  H19 UNL     1       2.953  -0.962   0.799  1.00  0.00           H  
HETATM   46  H20 UNL     1       4.988   1.830  -0.862  1.00  0.00           H  
HETATM   47  H21 UNL     1       7.346   1.744  -1.209  1.00  0.00           H  
HETATM   48  H22 UNL     1       8.599  -0.237  -0.548  1.00  0.00           H  
HETATM   49  H23 UNL     1       8.297  -2.755   0.595  1.00  0.00           H  
HETATM   50  H24 UNL     1       4.112  -2.697   1.232  1.00  0.00           H  
CONECT    1    2   27   28   29
CONECT    2    3    4    5
CONECT    3   30   31   32
CONECT    4   33   34   35
CONECT    5    6    6   10
CONECT    6    7   36
CONECT    7    8    8   37
CONECT    8    9   13
CONECT    9   10   10   11
CONECT   10   38
CONECT   11   12   39   40
CONECT   12   13   41   42
CONECT   13   14   43
CONECT   14   15   44
CONECT   15   16   16   17
CONECT   17   18   45
CONECT   18   19   19   26
CONECT   19   20   46
CONECT   20   21   21   47
CONECT   21   22   48
CONECT   22   23   26   26
CONECT   23   24   49
CONECT   24   25   25
CONECT   25   26   50
END

HMDB0247759
     RDKit          3D
(R)-1-(5-Tert-Butyl-2,3-dihydro-1H-inden-1-yl)-3-(1H-indazol-4-yl)urea
 50 53  0  0  0  0  0  0  0  0999 V2000
   -6.0110   -0.4303   -1.5334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2279   -0.6565   -0.2582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1464   -2.1306    0.0635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9897   -0.0034    0.8807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8539   -0.0497   -0.3180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1738    0.1609   -1.5000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9087    0.7179   -1.5166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2510    1.0948   -0.3559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9383    0.8824    0.8223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2001    0.3277    0.8422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0853    1.3503    1.9390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2586    2.4250    1.2526 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0919    1.6760   -0.0562 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0403    0.6819    0.3051 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4185    0.8578   -0.0704 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7811    1.8732   -0.7026 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3848   -0.1208    0.2729 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7704   -0.1029    0.0065 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4646    0.9390   -0.5550 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8494    0.9059   -0.7617 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5356   -0.2056   -0.3903 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8446   -1.2649    0.1782 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2974   -2.4571    0.6240 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2527   -3.1488    1.0906 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1385   -2.4102    0.9486 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4882   -1.2136    0.3721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0796   -0.1962   -1.2679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6019    0.4849   -1.9975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9655   -1.3118   -2.2067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3366   -2.2958    0.7850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0929   -2.4117    0.5997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1079   -2.7726   -0.8226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7693   -0.5535    1.8257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0658   -0.0287    0.6269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6222    1.0341    0.9621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7011   -0.1375   -2.4149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4140    0.8619   -2.4857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7258    0.1673    1.7940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4056    0.5555    2.2941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6872    1.7839    2.7714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9014    3.2944    0.9780 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6489    2.7020    1.8113 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4843    2.3647   -0.7931 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7356   -0.1616    0.8180 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9527   -0.9622    0.7988 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9876    1.8300   -0.8624 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3464    1.7439   -1.2094 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5987   -0.2369   -0.5484 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2972   -2.7552    0.5952 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1120   -2.6972    1.2317 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  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 10  5  1  0
 26 18  1  0
 13  8  1  0
 26 22  2  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  3 30  1  0
  3 31  1  0
  3 32  1  0
  4 33  1  0
  4 34  1  0
  4 35  1  0
  6 36  1  0
  7 37  1  0
 10 38  1  0
 11 39  1  0
 11 40  1  0
 12 41  1  0
 12 42  1  0
 13 43  1  0
 14 44  1  0
 17 45  1  0
 19 46  1  0
 20 47  1  0
 21 48  1  0
 23 49  1  0
 25 50  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
ABT 102	HMDB

Chemical Formula

C₂₁H₂₄N₄O

Average Molecular Weight

348.45

Monoisotopic Molecular Weight

348.195011409

IUPAC Name

3-(5-tert-butyl-2,3-dihydro-1H-inden-1-yl)-1-(1H-indazol-4-yl)urea

Traditional Name

3-(5-tert-butyl-2,3-dihydro-1H-inden-1-yl)-1-(1H-indazol-4-yl)urea

CAS Registry Number

Not Available

SMILES

CC(C)(C)C1=CC2=C(C=C1)C(CC2)NC(=O)NC1=CC=CC2=C1C=NN2

InChI Identifier

InChI=1S/C21H24N4O/c1-21(2,3)14-8-9-15-13(11-14)7-10-18(15)24-20(26)23-17-5-4-6-19-16(17)12-22-25-19/h4-6,8-9,11-12,18H,7,10H2,1-3H3,(H,22,25)(H2,23,24,26)

InChI Key

TYOYXJNGINZFET-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
Indane
Indazole
Benzenoid
Azole
Pyrazole
Heteroaromatic compound
Urea
Azacycle
Organooxygen compound
Organonitrogen compound
Organic oxide
Organic oxygen compound
Carbonyl group
Hydrocarbon derivative
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)

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	4.36	ALOGPS
logP	4.24	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	11.88	ChemAxon
pKa (Strongest Basic)	1.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	69.81 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	105.37 m³·mol⁻¹	ChemAxon
Polarizability	39.23 Å³	ChemAxon
Number of Rings	4	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]+	183.713	30932474
DeepCCS	[M-H]-	181.326	30932474
DeepCCS	[M-2H]-	215.647	30932474
DeepCCS	[M+Na]+	191.086	30932474
AllCCS	[M+H]+	187.3	32859911
AllCCS	[M+H-H2O]+	184.4	32859911
AllCCS	[M+NH4]+	190.0	32859911
AllCCS	[M+Na]+	190.7	32859911
AllCCS	[M-H]-	190.7	32859911
AllCCS	[M+Na-2H]-	190.3	32859911
AllCCS	[M+HCOO]-	190.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(R)-1-(5-Tert-Butyl-2,3-dihydro-1H-inden-1-yl)-3-(1H-indazol-4-yl)urea	CC(C)(C)C1=CC2=C(C=C1)C(CC2)NC(=O)NC1=CC=CC2=C1C=NN2	4403.9	Standard polar	33892256
(R)-1-(5-Tert-Butyl-2,3-dihydro-1H-inden-1-yl)-3-(1H-indazol-4-yl)urea	CC(C)(C)C1=CC2=C(C=C1)C(CC2)NC(=O)NC1=CC=CC2=C1C=NN2	2984.2	Standard non polar	33892256
(R)-1-(5-Tert-Butyl-2,3-dihydro-1H-inden-1-yl)-3-(1H-indazol-4-yl)urea	CC(C)(C)C1=CC2=C(C=C1)C(CC2)NC(=O)NC1=CC=CC2=C1C=NN2	3468.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
(R)-1-(5-Tert-Butyl-2,3-dihydro-1H-inden-1-yl)-3-(1H-indazol-4-yl)urea,1TMS,isomer #1	CC(C)(C)C1=CC=C2C(=C1)CCC2N(C(=O)NC1=CC=CC2=C1C=N[NH]2)[Si](C)(C)C	3341.2	Semi standard non polar	33892256
(R)-1-(5-Tert-Butyl-2,3-dihydro-1H-inden-1-yl)-3-(1H-indazol-4-yl)urea,1TMS,isomer #1	CC(C)(C)C1=CC=C2C(=C1)CCC2N(C(=O)NC1=CC=CC2=C1C=N[NH]2)[Si](C)(C)C	3076.0	Standard non polar	33892256
(R)-1-(5-Tert-Butyl-2,3-dihydro-1H-inden-1-yl)-3-(1H-indazol-4-yl)urea,1TMS,isomer #1	CC(C)(C)C1=CC=C2C(=C1)CCC2N(C(=O)NC1=CC=CC2=C1C=N[NH]2)[Si](C)(C)C	4085.5	Standard polar	33892256
(R)-1-(5-Tert-Butyl-2,3-dihydro-1H-inden-1-yl)-3-(1H-indazol-4-yl)urea,1TMS,isomer #2	CC(C)(C)C1=CC=C2C(=C1)CCC2NC(=O)N(C1=CC=CC2=C1C=N[NH]2)[Si](C)(C)C	3265.1	Semi standard non polar	33892256
(R)-1-(5-Tert-Butyl-2,3-dihydro-1H-inden-1-yl)-3-(1H-indazol-4-yl)urea,1TMS,isomer #2	CC(C)(C)C1=CC=C2C(=C1)CCC2NC(=O)N(C1=CC=CC2=C1C=N[NH]2)[Si](C)(C)C	3067.4	Standard non polar	33892256
(R)-1-(5-Tert-Butyl-2,3-dihydro-1H-inden-1-yl)-3-(1H-indazol-4-yl)urea,1TMS,isomer #2	CC(C)(C)C1=CC=C2C(=C1)CCC2NC(=O)N(C1=CC=CC2=C1C=N[NH]2)[Si](C)(C)C	3906.7	Standard polar	33892256
(R)-1-(5-Tert-Butyl-2,3-dihydro-1H-inden-1-yl)-3-(1H-indazol-4-yl)urea,1TMS,isomer #3	CC(C)(C)C1=CC=C2C(=C1)CCC2NC(=O)NC1=CC=CC2=C1C=NN2[Si](C)(C)C	3425.6	Semi standard non polar	33892256
(R)-1-(5-Tert-Butyl-2,3-dihydro-1H-inden-1-yl)-3-(1H-indazol-4-yl)urea,1TMS,isomer #3	CC(C)(C)C1=CC=C2C(=C1)CCC2NC(=O)NC1=CC=CC2=C1C=NN2[Si](C)(C)C	3063.4	Standard non polar	33892256
(R)-1-(5-Tert-Butyl-2,3-dihydro-1H-inden-1-yl)-3-(1H-indazol-4-yl)urea,1TMS,isomer #3	CC(C)(C)C1=CC=C2C(=C1)CCC2NC(=O)NC1=CC=CC2=C1C=NN2[Si](C)(C)C	3995.7	Standard polar	33892256
(R)-1-(5-Tert-Butyl-2,3-dihydro-1H-inden-1-yl)-3-(1H-indazol-4-yl)urea,2TMS,isomer #1	CC(C)(C)C1=CC=C2C(=C1)CCC2N(C(=O)N(C1=CC=CC2=C1C=N[NH]2)[Si](C)(C)C)[Si](C)(C)C	3240.7	Semi standard non polar	33892256
(R)-1-(5-Tert-Butyl-2,3-dihydro-1H-inden-1-yl)-3-(1H-indazol-4-yl)urea,2TMS,isomer #1	CC(C)(C)C1=CC=C2C(=C1)CCC2N(C(=O)N(C1=CC=CC2=C1C=N[NH]2)[Si](C)(C)C)[Si](C)(C)C	3109.3	Standard non polar	33892256
(R)-1-(5-Tert-Butyl-2,3-dihydro-1H-inden-1-yl)-3-(1H-indazol-4-yl)urea,2TMS,isomer #1	CC(C)(C)C1=CC=C2C(=C1)CCC2N(C(=O)N(C1=CC=CC2=C1C=N[NH]2)[Si](C)(C)C)[Si](C)(C)C	3692.1	Standard polar	33892256
(R)-1-(5-Tert-Butyl-2,3-dihydro-1H-inden-1-yl)-3-(1H-indazol-4-yl)urea,2TMS,isomer #2	CC(C)(C)C1=CC=C2C(=C1)CCC2N(C(=O)NC1=CC=CC2=C1C=NN2[Si](C)(C)C)[Si](C)(C)C	3284.0	Semi standard non polar	33892256
(R)-1-(5-Tert-Butyl-2,3-dihydro-1H-inden-1-yl)-3-(1H-indazol-4-yl)urea,2TMS,isomer #2	CC(C)(C)C1=CC=C2C(=C1)CCC2N(C(=O)NC1=CC=CC2=C1C=NN2[Si](C)(C)C)[Si](C)(C)C	3080.0	Standard non polar	33892256
(R)-1-(5-Tert-Butyl-2,3-dihydro-1H-inden-1-yl)-3-(1H-indazol-4-yl)urea,2TMS,isomer #2	CC(C)(C)C1=CC=C2C(=C1)CCC2N(C(=O)NC1=CC=CC2=C1C=NN2[Si](C)(C)C)[Si](C)(C)C	3879.5	Standard polar	33892256
(R)-1-(5-Tert-Butyl-2,3-dihydro-1H-inden-1-yl)-3-(1H-indazol-4-yl)urea,2TMS,isomer #3	CC(C)(C)C1=CC=C2C(=C1)CCC2NC(=O)N(C1=CC=CC2=C1C=NN2[Si](C)(C)C)[Si](C)(C)C	3210.6	Semi standard non polar	33892256
(R)-1-(5-Tert-Butyl-2,3-dihydro-1H-inden-1-yl)-3-(1H-indazol-4-yl)urea,2TMS,isomer #3	CC(C)(C)C1=CC=C2C(=C1)CCC2NC(=O)N(C1=CC=CC2=C1C=NN2[Si](C)(C)C)[Si](C)(C)C	3050.5	Standard non polar	33892256
(R)-1-(5-Tert-Butyl-2,3-dihydro-1H-inden-1-yl)-3-(1H-indazol-4-yl)urea,2TMS,isomer #3	CC(C)(C)C1=CC=C2C(=C1)CCC2NC(=O)N(C1=CC=CC2=C1C=NN2[Si](C)(C)C)[Si](C)(C)C	3735.9	Standard polar	33892256
(R)-1-(5-Tert-Butyl-2,3-dihydro-1H-inden-1-yl)-3-(1H-indazol-4-yl)urea,3TMS,isomer #1	CC(C)(C)C1=CC=C2C(=C1)CCC2N(C(=O)N(C1=CC=CC2=C1C=NN2[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3200.4	Semi standard non polar	33892256
(R)-1-(5-Tert-Butyl-2,3-dihydro-1H-inden-1-yl)-3-(1H-indazol-4-yl)urea,3TMS,isomer #1	CC(C)(C)C1=CC=C2C(=C1)CCC2N(C(=O)N(C1=CC=CC2=C1C=NN2[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3109.5	Standard non polar	33892256
(R)-1-(5-Tert-Butyl-2,3-dihydro-1H-inden-1-yl)-3-(1H-indazol-4-yl)urea,3TMS,isomer #1	CC(C)(C)C1=CC=C2C(=C1)CCC2N(C(=O)N(C1=CC=CC2=C1C=NN2[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3555.1	Standard polar	33892256
(R)-1-(5-Tert-Butyl-2,3-dihydro-1H-inden-1-yl)-3-(1H-indazol-4-yl)urea,1TBDMS,isomer #1	CC(C)(C)C1=CC=C2C(=C1)CCC2N(C(=O)NC1=CC=CC2=C1C=N[NH]2)[Si](C)(C)C(C)(C)C	3558.9	Semi standard non polar	33892256
(R)-1-(5-Tert-Butyl-2,3-dihydro-1H-inden-1-yl)-3-(1H-indazol-4-yl)urea,1TBDMS,isomer #1	CC(C)(C)C1=CC=C2C(=C1)CCC2N(C(=O)NC1=CC=CC2=C1C=N[NH]2)[Si](C)(C)C(C)(C)C	3331.6	Standard non polar	33892256
(R)-1-(5-Tert-Butyl-2,3-dihydro-1H-inden-1-yl)-3-(1H-indazol-4-yl)urea,1TBDMS,isomer #1	CC(C)(C)C1=CC=C2C(=C1)CCC2N(C(=O)NC1=CC=CC2=C1C=N[NH]2)[Si](C)(C)C(C)(C)C	4099.6	Standard polar	33892256
(R)-1-(5-Tert-Butyl-2,3-dihydro-1H-inden-1-yl)-3-(1H-indazol-4-yl)urea,1TBDMS,isomer #2	CC(C)(C)C1=CC=C2C(=C1)CCC2NC(=O)N(C1=CC=CC2=C1C=N[NH]2)[Si](C)(C)C(C)(C)C	3485.9	Semi standard non polar	33892256
(R)-1-(5-Tert-Butyl-2,3-dihydro-1H-inden-1-yl)-3-(1H-indazol-4-yl)urea,1TBDMS,isomer #2	CC(C)(C)C1=CC=C2C(=C1)CCC2NC(=O)N(C1=CC=CC2=C1C=N[NH]2)[Si](C)(C)C(C)(C)C	3320.1	Standard non polar	33892256
(R)-1-(5-Tert-Butyl-2,3-dihydro-1H-inden-1-yl)-3-(1H-indazol-4-yl)urea,1TBDMS,isomer #2	CC(C)(C)C1=CC=C2C(=C1)CCC2NC(=O)N(C1=CC=CC2=C1C=N[NH]2)[Si](C)(C)C(C)(C)C	3955.8	Standard polar	33892256
(R)-1-(5-Tert-Butyl-2,3-dihydro-1H-inden-1-yl)-3-(1H-indazol-4-yl)urea,1TBDMS,isomer #3	CC(C)(C)C1=CC=C2C(=C1)CCC2NC(=O)NC1=CC=CC2=C1C=NN2[Si](C)(C)C(C)(C)C	3601.3	Semi standard non polar	33892256
(R)-1-(5-Tert-Butyl-2,3-dihydro-1H-inden-1-yl)-3-(1H-indazol-4-yl)urea,1TBDMS,isomer #3	CC(C)(C)C1=CC=C2C(=C1)CCC2NC(=O)NC1=CC=CC2=C1C=NN2[Si](C)(C)C(C)(C)C	3310.6	Standard non polar	33892256
(R)-1-(5-Tert-Butyl-2,3-dihydro-1H-inden-1-yl)-3-(1H-indazol-4-yl)urea,1TBDMS,isomer #3	CC(C)(C)C1=CC=C2C(=C1)CCC2NC(=O)NC1=CC=CC2=C1C=NN2[Si](C)(C)C(C)(C)C	4010.1	Standard polar	33892256
(R)-1-(5-Tert-Butyl-2,3-dihydro-1H-inden-1-yl)-3-(1H-indazol-4-yl)urea,2TBDMS,isomer #1	CC(C)(C)C1=CC=C2C(=C1)CCC2N(C(=O)N(C1=CC=CC2=C1C=N[NH]2)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3712.4	Semi standard non polar	33892256
(R)-1-(5-Tert-Butyl-2,3-dihydro-1H-inden-1-yl)-3-(1H-indazol-4-yl)urea,2TBDMS,isomer #1	CC(C)(C)C1=CC=C2C(=C1)CCC2N(C(=O)N(C1=CC=CC2=C1C=N[NH]2)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3599.7	Standard non polar	33892256
(R)-1-(5-Tert-Butyl-2,3-dihydro-1H-inden-1-yl)-3-(1H-indazol-4-yl)urea,2TBDMS,isomer #1	CC(C)(C)C1=CC=C2C(=C1)CCC2N(C(=O)N(C1=CC=CC2=C1C=N[NH]2)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3831.0	Standard polar	33892256
(R)-1-(5-Tert-Butyl-2,3-dihydro-1H-inden-1-yl)-3-(1H-indazol-4-yl)urea,2TBDMS,isomer #2	CC(C)(C)C1=CC=C2C(=C1)CCC2N(C(=O)NC1=CC=CC2=C1C=NN2[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3641.8	Semi standard non polar	33892256
(R)-1-(5-Tert-Butyl-2,3-dihydro-1H-inden-1-yl)-3-(1H-indazol-4-yl)urea,2TBDMS,isomer #2	CC(C)(C)C1=CC=C2C(=C1)CCC2N(C(=O)NC1=CC=CC2=C1C=NN2[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3552.1	Standard non polar	33892256
(R)-1-(5-Tert-Butyl-2,3-dihydro-1H-inden-1-yl)-3-(1H-indazol-4-yl)urea,2TBDMS,isomer #2	CC(C)(C)C1=CC=C2C(=C1)CCC2N(C(=O)NC1=CC=CC2=C1C=NN2[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3936.0	Standard polar	33892256
(R)-1-(5-Tert-Butyl-2,3-dihydro-1H-inden-1-yl)-3-(1H-indazol-4-yl)urea,2TBDMS,isomer #3	CC(C)(C)C1=CC=C2C(=C1)CCC2NC(=O)N(C1=CC=CC2=C1C=NN2[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3577.7	Semi standard non polar	33892256
(R)-1-(5-Tert-Butyl-2,3-dihydro-1H-inden-1-yl)-3-(1H-indazol-4-yl)urea,2TBDMS,isomer #3	CC(C)(C)C1=CC=C2C(=C1)CCC2NC(=O)N(C1=CC=CC2=C1C=NN2[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3503.4	Standard non polar	33892256
(R)-1-(5-Tert-Butyl-2,3-dihydro-1H-inden-1-yl)-3-(1H-indazol-4-yl)urea,2TBDMS,isomer #3	CC(C)(C)C1=CC=C2C(=C1)CCC2NC(=O)N(C1=CC=CC2=C1C=NN2[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3823.5	Standard polar	33892256
(R)-1-(5-Tert-Butyl-2,3-dihydro-1H-inden-1-yl)-3-(1H-indazol-4-yl)urea,3TBDMS,isomer #1	CC(C)(C)C1=CC=C2C(=C1)CCC2N(C(=O)N(C1=CC=CC2=C1C=NN2[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3797.8	Semi standard non polar	33892256
(R)-1-(5-Tert-Butyl-2,3-dihydro-1H-inden-1-yl)-3-(1H-indazol-4-yl)urea,3TBDMS,isomer #1	CC(C)(C)C1=CC=C2C(=C1)CCC2N(C(=O)N(C1=CC=CC2=C1C=NN2[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3744.8	Standard non polar	33892256
(R)-1-(5-Tert-Butyl-2,3-dihydro-1H-inden-1-yl)-3-(1H-indazol-4-yl)urea,3TBDMS,isomer #1	CC(C)(C)C1=CC=C2C(=C1)CCC2N(C(=O)N(C1=CC=CC2=C1C=NN2[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3747.4	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - (R)-1-(5-Tert-Butyl-2,3-dihydro-1H-inden-1-yl)-3-(1H-indazol-4-yl)urea GC-MS (Non-derivatized) - 70eV, Positive	splash10-001i-0912000000-a703a5cb29c8a8110a28	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (R)-1-(5-Tert-Butyl-2,3-dihydro-1H-inden-1-yl)-3-(1H-indazol-4-yl)urea 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 - (R)-1-(5-Tert-Butyl-2,3-dihydro-1H-inden-1-yl)-3-(1H-indazol-4-yl)urea 10V, Positive-QTOF	splash10-0002-0519000000-547cf05bb076a1b9c9cb	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (R)-1-(5-Tert-Butyl-2,3-dihydro-1H-inden-1-yl)-3-(1H-indazol-4-yl)urea 20V, Positive-QTOF	splash10-01qa-0904000000-5d5cde419da7c21ac205	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (R)-1-(5-Tert-Butyl-2,3-dihydro-1H-inden-1-yl)-3-(1H-indazol-4-yl)urea 40V, Positive-QTOF	splash10-001i-0910000000-f9f9425a31ac348e4280	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (R)-1-(5-Tert-Butyl-2,3-dihydro-1H-inden-1-yl)-3-(1H-indazol-4-yl)urea 10V, Negative-QTOF	splash10-0002-0309000000-3f9237d74cadf635b123	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (R)-1-(5-Tert-Butyl-2,3-dihydro-1H-inden-1-yl)-3-(1H-indazol-4-yl)urea 20V, Negative-QTOF	splash10-001j-0905000000-864f8757d7533fbd2f3d	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (R)-1-(5-Tert-Butyl-2,3-dihydro-1H-inden-1-yl)-3-(1H-indazol-4-yl)urea 40V, Negative-QTOF	splash10-001l-1901000000-45d202e34d4082488dd5	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

9420019

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11244984

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 (R)-1-(5-Tert-Butyl-2,3-dihydro-1H-inden-1-yl)-3-(1H-indazol-4-yl)urea (HMDB0247759)

MOL for HMDB0247759 ((R)-1-(5-Tert-Butyl-2,3-dihydro-1H-inden-1-yl)-3-(1H-indazol-4-yl)urea)

3D MOL for HMDB0247759 ((R)-1-(5-Tert-Butyl-2,3-dihydro-1H-inden-1-yl)-3-(1H-indazol-4-yl)urea)

3D SDF for HMDB0247759 ((R)-1-(5-Tert-Butyl-2,3-dihydro-1H-inden-1-yl)-3-(1H-indazol-4-yl)urea)

3D-SDF for HMDB0247759 ((R)-1-(5-Tert-Butyl-2,3-dihydro-1H-inden-1-yl)-3-(1H-indazol-4-yl)urea)

PDB for HMDB0247759 ((R)-1-(5-Tert-Butyl-2,3-dihydro-1H-inden-1-yl)-3-(1H-indazol-4-yl)urea)

3D PDB for HMDB0247759 ((R)-1-(5-Tert-Butyl-2,3-dihydro-1H-inden-1-yl)-3-(1H-indazol-4-yl)urea)

SMILES for HMDB0247759 ((R)-1-(5-Tert-Butyl-2,3-dihydro-1H-inden-1-yl)-3-(1H-indazol-4-yl)urea)

INCHI for HMDB0247759 ((R)-1-(5-Tert-Butyl-2,3-dihydro-1H-inden-1-yl)-3-(1H-indazol-4-yl)urea)

Structure for HMDB0247759 ((R)-1-(5-Tert-Butyl-2,3-dihydro-1H-inden-1-yl)-3-(1H-indazol-4-yl)urea)

3D Structure for HMDB0247759 ((R)-1-(5-Tert-Butyl-2,3-dihydro-1H-inden-1-yl)-3-(1H-indazol-4-yl)urea)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra