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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-08-29 04:01:51 UTC

Update Date

2021-09-26 22:48:55 UTC

HMDB ID

HMDB0242288

Secondary Accession Numbers

None

Metabolite Identification

Common Name

(1-Pentyl-1H-indol-3-yl)(2,2,3,3-tetramethylcyclopropyl)methanone

Description

(1-Pentyl-1H-indol-3-yl)(2,2,3,3-tetramethylcyclopropyl)methanone belongs to the class of organic compounds known as n-alkylindoles. N-alkylindoles are compounds containing an indole moiety that carries an alkyl chain at the 1-position. Based on a literature review a significant number of articles have been published on (1-Pentyl-1H-indol-3-yl)(2,2,3,3-tetramethylcyclopropyl)methanone. This compound has been identified in human blood as reported by (PMID: 31557052 ). (1-pentyl-1h-indol-3-yl)(2,2,3,3-tetramethylcyclopropyl)methanone is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically (1-Pentyl-1H-indol-3-yl)(2,2,3,3-tetramethylcyclopropyl)methanone 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

HMDB0242288
     RDKit          3D
(1-Pentyl-1H-indol-3-yl)(2,2,3,3-tetramethylcyclopropyl)methanone
 52 54  0  0  0  0  0  0  0  0999 V2000
    5.5634   -2.0815   -0.8588 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2123   -0.8091   -0.0754 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9904   -1.1025    0.7197 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4331   -0.0226    1.5454 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8767    1.1901    0.9017 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7120    0.9512    0.0629 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4381    0.8055    0.5350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4325    0.5369   -0.4965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8702    0.3128   -0.4343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4812    0.0816   -1.5012 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6213    0.3492    0.8327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9869    0.8510    0.9700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3223    1.6061    2.2611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8927    1.2102   -0.1624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6914   -0.6297    1.1003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0309   -1.5723   -0.0255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9118   -1.1831    2.4887 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3615    0.5247   -1.6237 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0806    0.3236   -2.9679 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0735    0.3784   -3.9177 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3712    0.6362   -3.5461 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6666    0.8353   -2.2368 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6967    0.7852   -1.2628 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5644   -1.9803   -1.3438 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6718   -2.9282   -0.1388 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2320    0.0550   -0.7066 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.9437    1.4283 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6832   -0.4889    2.2397 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5553    1.9122    1.6821 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6423    1.7319    0.2985 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1665    0.8912    1.5707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9482    0.5496    1.7222 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.9523    0.1230   -3.2272 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8152    0.2165   -4.9497 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1781    0.6853   -4.2843 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6832    1.0565   -1.9678 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
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  9 10  2  0
  9 11  1  0
 11 12  1  0
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  8 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23  6  1  0
 15 11  1  0
 23 18  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
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  3 29  1  0
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  7 35  1  0
 11 36  1  0
 13 37  1  0
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 17 46  1  0
 17 47  1  0
 17 48  1  0
 19 49  1  0
 20 50  1  0
 21 51  1  0
 22 52  1  0
M  END


  Mrv1652308292106112D          

 23 25  0  0  0  0            999 V2000
    2.4820    0.5756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1964    0.1631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9109    0.5756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6254    0.1631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3399    0.5756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0543    0.1631    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8080    0.4987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3600   -0.1144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9475   -0.8289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2025   -1.6135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6504   -2.2266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8435   -2.0551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5885   -1.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1406   -0.6573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1805   -0.0282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6654   -0.6956    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5161    0.7255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4298    1.5460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1835    1.2104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8062    1.7517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9051    0.8105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6498    1.8146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4154    2.3709    0.0000 C   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  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  9 14  1  0  0  0  0
  6 14  1  0  0  0  0
  8 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  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 18 22  1  0  0  0  0
 18 23  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0242288

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCN1C=C(C(=O)C2C(C)(C)C2(C)C)C2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C21H29NO/c1-6-7-10-13-22-14-16(15-11-8-9-12-17(15)22)18(23)19-20(2,3)21(19,4)5/h8-9,11-12,14,19H,6-7,10,13H2,1-5H3

> <INCHI_KEY>
NBMMIBNZVQFQEO-UHFFFAOYSA-N

> <FORMULA>
C21H29NO

> <MOLECULAR_WEIGHT>
311.469

> <EXACT_MASS>
311.224914558

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
38.225964061892284

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-pentyl-3-(2,2,3,3-tetramethylcyclopropanecarbonyl)-1H-indole

> <ALOGPS_LOGP>
6.27

> <JCHEM_LOGP>
5.575727728333333

> <ALOGPS_LOGS>
-4.80

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.064417013763876

> <JCHEM_PKA_STRONGEST_BASIC>
-7.666309720130666

> <JCHEM_POLAR_SURFACE_AREA>
22.0

> <JCHEM_REFRACTIVITY>
96.36519999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.94e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-pentyl-3-(2,2,3,3-tetramethylcyclopropanecarbonyl)indole

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0242288
     RDKit          3D
(1-Pentyl-1H-indol-3-yl)(2,2,3,3-tetramethylcyclopropyl)methanone
 52 54  0  0  0  0  0  0  0  0999 V2000
    5.5634   -2.0815   -0.8588 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2123   -0.8091   -0.0754 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9904   -1.1025    0.7197 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4331   -0.0226    1.5454 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8767    1.1901    0.9017 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7120    0.9512    0.0629 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4381    0.8055    0.5350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4325    0.5369   -0.4965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8702    0.3128   -0.4343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4812    0.0816   -1.5012 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6213    0.3492    0.8327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9869    0.8510    0.9700 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.9118   -1.1831    2.4887 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3615    0.5247   -1.6237 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0806    0.3236   -2.9679 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0735    0.3784   -3.9177 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3712    0.6362   -3.5461 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6666    0.8353   -2.2368 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6832    1.0565   -1.9678 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
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 23  6  1  0
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  2 27  1  0
  2 28  1  0
  3 29  1  0
  3 30  1  0
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  5 33  1  0
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 20 50  1  0
 21 51  1  0
 22 52  1  0
M  END

HEADER    PROTEIN                                 29-AUG-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-AUG-21         0                                  
HETATM    1  C   UNK     0       4.633   1.075   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.967   0.305   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.300   1.075   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.634   0.305   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.968   1.075   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0      11.301   0.305   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0      12.708   0.931   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      13.739  -0.214   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      12.969  -1.547   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      13.445  -3.012   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      12.414  -4.156   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      10.908  -3.836   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      10.432  -2.371   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      11.462  -1.227   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      15.270  -0.053   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      16.175  -1.298   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      15.897   1.354   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      15.736   2.886   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      17.143   2.259   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      18.305   3.270   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      18.489   1.513   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      14.280   3.387   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      15.709   4.426   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   14                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   15                                                  
CONECT    9    8   10   14                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13    9    6                                                  
CONECT   15    8   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   19                                                  
CONECT   18   17   19   22   23                                             
CONECT   19   18   17   20   21                                             
CONECT   20   19                                                            
CONECT   21   19                                                            
CONECT   22   18                                                            
CONECT   23   18                                                            
MASTER        0    0    0    0    0    0    0    0   23    0   50    0
END

COMPND    HMDB0242288
HETATM    1  C1  UNL     1       5.563  -2.082  -0.859  1.00  0.00           C  
HETATM    2  C2  UNL     1       5.212  -0.809  -0.075  1.00  0.00           C  
HETATM    3  C3  UNL     1       3.990  -1.103   0.720  1.00  0.00           C  
HETATM    4  C4  UNL     1       3.433  -0.023   1.545  1.00  0.00           C  
HETATM    5  C5  UNL     1       2.877   1.190   0.902  1.00  0.00           C  
HETATM    6  N1  UNL     1       1.712   0.951   0.063  1.00  0.00           N  
HETATM    7  C6  UNL     1       0.438   0.806   0.535  1.00  0.00           C  
HETATM    8  C7  UNL     1      -0.433   0.537  -0.497  1.00  0.00           C  
HETATM    9  C8  UNL     1      -1.870   0.313  -0.434  1.00  0.00           C  
HETATM   10  O1  UNL     1      -2.481   0.082  -1.501  1.00  0.00           O  
HETATM   11  C9  UNL     1      -2.621   0.349   0.833  1.00  0.00           C  
HETATM   12  C10 UNL     1      -3.987   0.851   0.970  1.00  0.00           C  
HETATM   13  C11 UNL     1      -4.322   1.606   2.261  1.00  0.00           C  
HETATM   14  C12 UNL     1      -4.893   1.210  -0.162  1.00  0.00           C  
HETATM   15  C13 UNL     1      -3.691  -0.630   1.100  1.00  0.00           C  
HETATM   16  C14 UNL     1      -4.031  -1.572  -0.025  1.00  0.00           C  
HETATM   17  C15 UNL     1      -3.912  -1.183   2.489  1.00  0.00           C  
HETATM   18  C16 UNL     1       0.362   0.525  -1.624  1.00  0.00           C  
HETATM   19  C17 UNL     1       0.081   0.324  -2.968  1.00  0.00           C  
HETATM   20  C18 UNL     1       1.074   0.378  -3.918  1.00  0.00           C  
HETATM   21  C19 UNL     1       2.371   0.636  -3.546  1.00  0.00           C  
HETATM   22  C20 UNL     1       2.667   0.835  -2.237  1.00  0.00           C  
HETATM   23  C21 UNL     1       1.697   0.785  -1.263  1.00  0.00           C  
HETATM   24  H1  UNL     1       6.564  -1.980  -1.344  1.00  0.00           H  
HETATM   25  H2  UNL     1       5.672  -2.928  -0.139  1.00  0.00           H  
HETATM   26  H3  UNL     1       4.768  -2.313  -1.593  1.00  0.00           H  
HETATM   27  H4  UNL     1       6.120  -0.696   0.616  1.00  0.00           H  
HETATM   28  H5  UNL     1       5.232   0.055  -0.707  1.00  0.00           H  
HETATM   29  H6  UNL     1       4.269  -1.944   1.428  1.00  0.00           H  
HETATM   30  H7  UNL     1       3.196  -1.572   0.076  1.00  0.00           H  
HETATM   31  H8  UNL     1       4.256   0.321   2.249  1.00  0.00           H  
HETATM   32  H9  UNL     1       2.683  -0.489   2.240  1.00  0.00           H  
HETATM   33  H10 UNL     1       2.555   1.912   1.682  1.00  0.00           H  
HETATM   34  H11 UNL     1       3.642   1.732   0.299  1.00  0.00           H  
HETATM   35  H12 UNL     1       0.166   0.891   1.571  1.00  0.00           H  
HETATM   36  H13 UNL     1      -1.948   0.550   1.722  1.00  0.00           H  
HETATM   37  H14 UNL     1      -5.396   1.476   2.478  1.00  0.00           H  
HETATM   38  H15 UNL     1      -3.667   1.286   3.087  1.00  0.00           H  
HETATM   39  H16 UNL     1      -4.089   2.673   2.056  1.00  0.00           H  
HETATM   40  H17 UNL     1      -5.475   2.142   0.028  1.00  0.00           H  
HETATM   41  H18 UNL     1      -5.672   0.396  -0.234  1.00  0.00           H  
HETATM   42  H19 UNL     1      -4.417   1.275  -1.142  1.00  0.00           H  
HETATM   43  H20 UNL     1      -3.197  -2.265  -0.255  1.00  0.00           H  
HETATM   44  H21 UNL     1      -4.875  -2.222   0.350  1.00  0.00           H  
HETATM   45  H22 UNL     1      -4.423  -1.055  -0.901  1.00  0.00           H  
HETATM   46  H23 UNL     1      -2.942  -1.350   3.022  1.00  0.00           H  
HETATM   47  H24 UNL     1      -4.590  -0.535   3.089  1.00  0.00           H  
HETATM   48  H25 UNL     1      -4.395  -2.181   2.442  1.00  0.00           H  
HETATM   49  H26 UNL     1      -0.952   0.123  -3.227  1.00  0.00           H  
HETATM   50  H27 UNL     1       0.815   0.217  -4.950  1.00  0.00           H  
HETATM   51  H28 UNL     1       3.178   0.685  -4.284  1.00  0.00           H  
HETATM   52  H29 UNL     1       3.683   1.057  -1.968  1.00  0.00           H  
CONECT    1    2   24   25   26
CONECT    2    3   27   28
CONECT    3    4   29   30
CONECT    4    5   31   32
CONECT    5    6   33   34
CONECT    6    7   23
CONECT    7    8    8   35
CONECT    8    9   18
CONECT    9   10   10   11
CONECT   11   12   15   36
CONECT   12   13   14   15
CONECT   13   37   38   39
CONECT   14   40   41   42
CONECT   15   16   17
CONECT   16   43   44   45
CONECT   17   46   47   48
CONECT   18   19   19   23
CONECT   19   20   49
CONECT   20   21   21   50
CONECT   21   22   51
CONECT   22   23   23   52
END

HMDB0242288
     RDKit          3D
(1-Pentyl-1H-indol-3-yl)(2,2,3,3-tetramethylcyclopropyl)methanone
 52 54  0  0  0  0  0  0  0  0999 V2000
    5.5634   -2.0815   -0.8588 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2123   -0.8091   -0.0754 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9904   -1.1025    0.7197 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4331   -0.0226    1.5454 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8767    1.1901    0.9017 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7120    0.9512    0.0629 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4381    0.8055    0.5350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4325    0.5369   -0.4965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8702    0.3128   -0.4343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4812    0.0816   -1.5012 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6213    0.3492    0.8327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9869    0.8510    0.9700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3223    1.6061    2.2611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8927    1.2102   -0.1624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6914   -0.6297    1.1003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0309   -1.5723   -0.0255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9118   -1.1831    2.4887 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3615    0.5247   -1.6237 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0806    0.3236   -2.9679 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0735    0.3784   -3.9177 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3712    0.6362   -3.5461 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6666    0.8353   -2.2368 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6967    0.7852   -1.2628 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5644   -1.9803   -1.3438 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6718   -2.9282   -0.1388 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7681   -2.3127   -1.5934 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1205   -0.6956    0.6164 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2320    0.0550   -0.7066 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.9437    1.4283 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1959   -1.5716    0.0755 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2563    0.3208    2.2490 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6832   -0.4889    2.2397 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5553    1.9122    1.6821 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6423    1.7319    0.2985 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1665    0.8912    1.5707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9482    0.5496    1.7222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3958    1.4757    2.4775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6667    1.2865    3.0874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0892    2.6731    2.0558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4747    2.1416    0.0280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6723    0.3957   -0.2337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4166    1.2747   -1.1417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1969   -2.2651   -0.2552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8748   -2.2225    0.3505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4226   -1.0546   -0.9007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9418   -1.3495    3.0222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5903   -0.5348    3.0888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3951   -2.1808    2.4417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9523    0.1230   -3.2272 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8152    0.2165   -4.9497 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1781    0.6853   -4.2843 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6832    1.0565   -1.9678 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  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
 12 14  1  0
 12 15  1  0
 15 16  1  0
 15 17  1  0
  8 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23  6  1  0
 15 11  1  0
 23 18  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  2 27  1  0
  2 28  1  0
  3 29  1  0
  3 30  1  0
  4 31  1  0
  4 32  1  0
  5 33  1  0
  5 34  1  0
  7 35  1  0
 11 36  1  0
 13 37  1  0
 13 38  1  0
 13 39  1  0
 14 40  1  0
 14 41  1  0
 14 42  1  0
 16 43  1  0
 16 44  1  0
 16 45  1  0
 17 46  1  0
 17 47  1  0
 17 48  1  0
 19 49  1  0
 20 50  1  0
 21 51  1  0
 22 52  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₁H₂₉NO

Average Molecular Weight

311.469

Monoisotopic Molecular Weight

311.224914558

IUPAC Name

1-pentyl-3-(2,2,3,3-tetramethylcyclopropanecarbonyl)-1H-indole

Traditional Name

1-pentyl-3-(2,2,3,3-tetramethylcyclopropanecarbonyl)indole

CAS Registry Number

Not Available

SMILES

CCCCCN1C=C(C(=O)C2C(C)(C)C2(C)C)C2=CC=CC=C12

InChI Identifier

InChI=1S/C21H29NO/c1-6-7-10-13-22-14-16(15-11-8-9-12-17(15)22)18(23)19-20(2,3)21(19,4)5/h8-9,11-12,14,19H,6-7,10,13H2,1-5H3

InChI Key

NBMMIBNZVQFQEO-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as n-alkylindoles. N-alkylindoles are compounds containing an indole moiety that carries an alkyl chain at the 1-position.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Indoles and derivatives

Sub Class

N-alkylindoles

Direct Parent

N-alkylindoles

Alternative Parents

Substituents

N-alkylindole
Indole
Aryl alkyl ketone
Aryl ketone
Substituted pyrrole
Benzenoid
Pyrrole
Heteroaromatic compound
Vinylogous amide
Ketone
Azacycle
Organic nitrogen compound
Hydrocarbon derivative
Organic oxide
Organooxygen compound
Organonitrogen compound
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	6.27	ALOGPS
logP	5.58	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	19.06	ChemAxon
pKa (Strongest Basic)	-7.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	22 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	96.37 m³·mol⁻¹	ChemAxon
Polarizability	38.23 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M-2H]-	214.117	30932474
DeepCCS	[M+Na]+	189.395	30932474
AllCCS	[M+H]+	176.4	32859911
AllCCS	[M+H-H2O]+	173.3	32859911
AllCCS	[M+NH4]+	179.2	32859911
AllCCS	[M+Na]+	180.0	32859911
AllCCS	[M-H]-	186.7	32859911
AllCCS	[M+Na-2H]-	187.0	32859911
AllCCS	[M+HCOO]-	187.4	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022.	5.46 minutes	32390414
Predicted by Siyang on May 30, 2022	22.9217 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.25 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	3302.3 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	752.4 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	272.6 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	376.1 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	522.6 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	1090.8 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	998.4 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	101.1 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1902.2 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	655.1 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	2170.5 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	719.0 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	533.0 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	403.1 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	585.9 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	8.4 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(1-Pentyl-1H-indol-3-yl)(2,2,3,3-tetramethylcyclopropyl)methanone	CCCCCN1C=C(C(=O)C2C(C)(C)C2(C)C)C2=CC=CC=C12	3036.2	Standard polar	33892256
(1-Pentyl-1H-indol-3-yl)(2,2,3,3-tetramethylcyclopropyl)methanone	CCCCCN1C=C(C(=O)C2C(C)(C)C2(C)C)C2=CC=CC=C12	2328.2	Standard non polar	33892256
(1-Pentyl-1H-indol-3-yl)(2,2,3,3-tetramethylcyclopropyl)methanone	CCCCCN1C=C(C(=O)C2C(C)(C)C2(C)C)C2=CC=CC=C12	2533.4	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - (1-Pentyl-1H-indol-3-yl)(2,2,3,3-tetramethylcyclopropyl)methanone GC-MS (Non-derivatized) - 70eV, Positive	splash10-0002-9460000000-7268f108d2c085a23a6e	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (1-Pentyl-1H-indol-3-yl)(2,2,3,3-tetramethylcyclopropyl)methanone 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 - (1-Pentyl-1H-indol-3-yl)(2,2,3,3-tetramethylcyclopropyl)methanone 10V, Positive-QTOF	splash10-03di-2009000000-4056fe2772a117a573f1	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (1-Pentyl-1H-indol-3-yl)(2,2,3,3-tetramethylcyclopropyl)methanone 20V, Positive-QTOF	splash10-03k9-1095000000-b85ec6c3166746102370	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (1-Pentyl-1H-indol-3-yl)(2,2,3,3-tetramethylcyclopropyl)methanone 40V, Positive-QTOF	splash10-052f-7940000000-10475ee960e86754fb37	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (1-Pentyl-1H-indol-3-yl)(2,2,3,3-tetramethylcyclopropyl)methanone 10V, Negative-QTOF	splash10-03di-0009000000-db992041ed33362f9a42	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (1-Pentyl-1H-indol-3-yl)(2,2,3,3-tetramethylcyclopropyl)methanone 20V, Negative-QTOF	splash10-03dl-0059000000-6399b0a55c5015513e94	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (1-Pentyl-1H-indol-3-yl)(2,2,3,3-tetramethylcyclopropyl)methanone 40V, Negative-QTOF	splash10-00di-0190000000-ac26ac475199b7bdf0d4	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

24634882

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

44626619

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 (1-Pentyl-1H-indol-3-yl)(2,2,3,3-tetramethylcyclopropyl)methanone (HMDB0242288)

MOL for HMDB0242288 ((1-Pentyl-1H-indol-3-yl)(2,2,3,3-tetramethylcyclopropyl)methanone)

3D MOL for HMDB0242288 ((1-Pentyl-1H-indol-3-yl)(2,2,3,3-tetramethylcyclopropyl)methanone)

3D SDF for HMDB0242288 ((1-Pentyl-1H-indol-3-yl)(2,2,3,3-tetramethylcyclopropyl)methanone)

3D-SDF for HMDB0242288 ((1-Pentyl-1H-indol-3-yl)(2,2,3,3-tetramethylcyclopropyl)methanone)

PDB for HMDB0242288 ((1-Pentyl-1H-indol-3-yl)(2,2,3,3-tetramethylcyclopropyl)methanone)

3D PDB for HMDB0242288 ((1-Pentyl-1H-indol-3-yl)(2,2,3,3-tetramethylcyclopropyl)methanone)

SMILES for HMDB0242288 ((1-Pentyl-1H-indol-3-yl)(2,2,3,3-tetramethylcyclopropyl)methanone)

INCHI for HMDB0242288 ((1-Pentyl-1H-indol-3-yl)(2,2,3,3-tetramethylcyclopropyl)methanone)

Structure for HMDB0242288 ((1-Pentyl-1H-indol-3-yl)(2,2,3,3-tetramethylcyclopropyl)methanone)

3D Structure for HMDB0242288 ((1-Pentyl-1H-indol-3-yl)(2,2,3,3-tetramethylcyclopropyl)methanone)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra