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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 21:52:38 UTC

Update Date

2021-09-26 22:52:41 UTC

HMDB ID

HMDB0244739

Secondary Accession Numbers

None

Metabolite Identification

Common Name

(6-Iodo-2-methyl-1-(2-morpholinoethyl)-1H-indol-3-yl)(4-methoxyphenyl)methanone

Description

(6-Iodo-2-methyl-1-(2-morpholinoethyl)-1H-indol-3-yl)(4-methoxyphenyl)methanone, also known as 6-iodopravadoline or 1-(2-(morpholin-4-yl)ethyl)-2-methyl-3-(4-methoxybenzoyl)-6-iodoindole, belongs to the class of organic compounds known as benzoylindoles. These are organic compounds containing an indole attached to a benzoyl moiety through the acyl group. Based on a literature review very few articles have been published on (6-Iodo-2-methyl-1-(2-morpholinoethyl)-1H-indol-3-yl)(4-methoxyphenyl)methanone. This compound has been identified in human blood as reported by (PMID: 31557052 ). (6-iodo-2-methyl-1-(2-morpholinoethyl)-1h-indol-3-yl)(4-methoxyphenyl)methanone is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically (6-Iodo-2-methyl-1-(2-morpholinoethyl)-1H-indol-3-yl)(4-methoxyphenyl)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


  Mrv1652309102123522D          

 29 32  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 C   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
   -0.3984    0.7541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1536    1.3672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1014    2.1518    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9083    2.3234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1633    3.1080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6112    3.7211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1957    3.5496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4507    2.7649    0.0000 C   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
    2.7845    0.1271    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984   -2.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1536   -2.7631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2054   -2.3215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4604   -3.1062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2673   -3.2777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8194   -2.6646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5644   -1.8800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7575   -1.7084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6263   -2.8361    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8813   -3.6207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  2  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  9 14  1  0  0  0  0
  5 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
  4 18  1  0  0  0  0
 16 19  1  0  0  0  0
  3 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  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
 26 27  2  0  0  0  0
 22 27  1  0  0  0  0
 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
M  END

HMDB0244739
     RDKit          3D
(6-Iodo-2-methyl-1-(2-morpholinoethyl)-1H-indol-3-yl)(4-methoxyphenyl)methanone
 54 57  0  0  0  0  0  0  0  0999 V2000
    8.3023    1.7922    0.2809 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2945    1.6320   -0.7283 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1184    0.9835   -0.3590 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0837    0.7873   -1.2616 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9005    0.1493   -0.9280 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7273   -0.3178    0.3522 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5399   -1.0057    0.8128 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7065   -1.7362    1.8744 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2179   -0.9669    0.2272 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3130    0.0588    0.0295 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6166    1.4722    0.4026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8130   -0.3889   -0.5055 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0401    0.2837   -0.8486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0274    0.2501    0.3047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3016    0.7419    0.0720 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4869    2.1106   -0.1686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9421    2.4025   -0.5972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8533    1.8520    0.2695 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7240    0.4733    0.3170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3580    0.1367    0.8604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6942   -1.7432   -0.6868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6008   -2.6506   -1.2011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2594   -3.9934   -1.2786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6309   -5.4212   -2.0502 I   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0056   -4.3540   -0.8284 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8899   -3.4293   -0.3162 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5494   -2.1132   -0.2423 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7770   -0.1141    1.2491 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9301    0.5115    0.9178 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1669    2.3856   -0.0962 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5917    0.8156    0.6696 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8384    2.4163    1.1017 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2338    1.1658   -2.2704 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1005    0.0274   -1.6760 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5661    1.5703    1.4927 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6797    1.6690    0.1078 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0346    2.2184   -0.1679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8321    1.3260   -1.1473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5419   -0.2143   -1.6934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1036   -0.8166    0.6804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5548    0.8819    1.1283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3682    2.6774    0.7887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8071    2.5872   -0.8942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1401    3.4891   -0.6571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0782    1.9951   -1.6216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4933    0.1052    1.0523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8756   -0.0486   -0.6386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2653   -0.9326    1.0109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3038    0.6207    1.8627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5894   -2.3806   -1.5621 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2588   -5.3958   -0.8804 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8682   -3.7263    0.0407 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6794   -0.4763    2.2852 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7056    0.6369    1.6632 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  2  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 12 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 23 25  2  0
 25 26  1  0
 26 27  2  0
  6 28  1  0
 28 29  2  0
 29  3  1  0
 27  9  1  0
 20 15  1  0
 27 21  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  4 33  1  0
  5 34  1  0
 11 35  1  0
 11 36  1  0
 11 37  1  0
 13 38  1  0
 13 39  1  0
 14 40  1  0
 14 41  1  0
 16 42  1  0
 16 43  1  0
 17 44  1  0
 17 45  1  0
 19 46  1  0
 19 47  1  0
 20 48  1  0
 20 49  1  0
 22 50  1  0
 25 51  1  0
 26 52  1  0
 28 53  1  0
 29 54  1  0
M  END


  Mrv1652309102123522D          

 29 32  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 C   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
   -0.3984    0.7541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1536    1.3672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1014    2.1518    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9083    2.3234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1633    3.1080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6112    3.7211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1957    3.5496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4507    2.7649    0.0000 C   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
    2.7845    0.1271    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984   -2.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1536   -2.7631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2054   -2.3215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4604   -3.1062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2673   -3.2777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8194   -2.6646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5644   -1.8800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7575   -1.7084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6263   -2.8361    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8813   -3.6207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  2  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  9 14  1  0  0  0  0
  5 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
  4 18  1  0  0  0  0
 16 19  1  0  0  0  0
  3 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  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
 26 27  2  0  0  0  0
 22 27  1  0  0  0  0
 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0244739

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC=C(C=C1)C(=O)C1=C(C)N(CCN2CCOCC2)C2=C1C=CC(I)=C2

> <INCHI_IDENTIFIER>
InChI=1S/C23H25IN2O3/c1-16-22(23(27)17-3-6-19(28-2)7-4-17)20-8-5-18(24)15-21(20)26(16)10-9-25-11-13-29-14-12-25/h3-8,15H,9-14H2,1-2H3

> <INCHI_KEY>
JHOTYHDSLIUKCJ-UHFFFAOYSA-N

> <FORMULA>
C23H25IN2O3

> <MOLECULAR_WEIGHT>
504.368

> <EXACT_MASS>
504.09099

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
48.724643166527215

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-iodo-3-(4-methoxybenzoyl)-2-methyl-1-[2-(morpholin-4-yl)ethyl]-1H-indole

> <ALOGPS_LOGP>
4.18

> <JCHEM_LOGP>
4.526015518333333

> <ALOGPS_LOGS>
-4.87

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
6.406067558348576

> <JCHEM_POLAR_SURFACE_AREA>
43.7

> <JCHEM_REFRACTIVITY>
124.68570000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.82e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-iodo-3-(4-methoxybenzoyl)-2-methyl-1-[2-(morpholin-4-yl)ethyl]indole

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0244739
     RDKit          3D
(6-Iodo-2-methyl-1-(2-morpholinoethyl)-1H-indol-3-yl)(4-methoxyphenyl)methanone
 54 57  0  0  0  0  0  0  0  0999 V2000
    8.3023    1.7922    0.2809 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2945    1.6320   -0.7283 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1184    0.9835   -0.3590 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0837    0.7873   -1.2616 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9005    0.1493   -0.9280 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7273   -0.3178    0.3522 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5399   -1.0057    0.8128 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7065   -1.7362    1.8744 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2179   -0.9669    0.2272 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3130    0.0588    0.0295 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6166    1.4722    0.4026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8130   -0.3889   -0.5055 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0401    0.2837   -0.8486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0274    0.2501    0.3047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3016    0.7419    0.0720 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4869    2.1106   -0.1686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9421    2.4025   -0.5972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8533    1.8520    0.2695 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7240    0.4733    0.3170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3580    0.1367    0.8604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6942   -1.7432   -0.6868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6008   -2.6506   -1.2011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2594   -3.9934   -1.2786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6309   -5.4212   -2.0502 I   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0056   -4.3540   -0.8284 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8899   -3.4293   -0.3162 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5494   -2.1132   -0.2423 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7770   -0.1141    1.2491 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9301    0.5115    0.9178 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1669    2.3856   -0.0962 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5917    0.8156    0.6696 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8384    2.4163    1.1017 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2338    1.1658   -2.2704 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1005    0.0274   -1.6760 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5661    1.5703    1.4927 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6797    1.6690    0.1078 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0346    2.2184   -0.1679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8321    1.3260   -1.1473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5419   -0.2143   -1.6934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1036   -0.8166    0.6804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5548    0.8819    1.1283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3682    2.6774    0.7887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8071    2.5872   -0.8942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1401    3.4891   -0.6571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0782    1.9951   -1.6216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4933    0.1052    1.0523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8756   -0.0486   -0.6386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2653   -0.9326    1.0109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3038    0.6207    1.8627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5894   -2.3806   -1.5621 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2588   -5.3958   -0.8804 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8682   -3.7263    0.0407 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6794   -0.4763    2.2852 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7056    0.6369    1.6632 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  2  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 12 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 23 25  2  0
 25 26  1  0
 26 27  2  0
  6 28  1  0
 28 29  2  0
 29  3  1  0
 27  9  1  0
 20 15  1  0
 27 21  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  4 33  1  0
  5 34  1  0
 11 35  1  0
 11 36  1  0
 11 37  1  0
 13 38  1  0
 13 39  1  0
 14 40  1  0
 14 41  1  0
 16 42  1  0
 16 43  1  0
 17 44  1  0
 17 45  1  0
 19 46  1  0
 19 47  1  0
 20 48  1  0
 20 49  1  0
 22 50  1  0
 25 51  1  0
 26 52  1  0
 28 53  1  0
 29 54  1  0
M  END

HEADER    PROTEIN                                 10-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-SEP-21         0                                  
HETATM    1  C   UNK     0      -2.713  -1.303   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.173  -1.303   0.000  0.00  0.00           C+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      -0.744   1.408   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.287   2.552   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0      -0.189   4.017   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0      -1.696   4.337   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.171   5.802   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -1.141   6.946   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       0.365   6.626   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.841   5.161   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.530   0.237   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.864  -0.533   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.864  -2.073   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.530  -2.843   0.000  0.00  0.00           C+0
HETATM   19  I   UNK     0       5.198   0.237   0.000  0.00  0.00           I+0
HETATM   20  C   UNK     0      -0.744  -4.013   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       0.287  -5.158   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      -2.250  -4.334   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.726  -5.798   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -4.232  -6.118   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -5.263  -4.974   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -4.787  -3.509   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -3.281  -3.189   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      -6.769  -5.294   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      -7.245  -6.759   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    6                                                  
CONECT    3    2    4   20                                                  
CONECT    4    3    5   18                                                  
CONECT    5    4    6   15                                                  
CONECT    6    5    2    7                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   14                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13    9                                                       
CONECT   15    5   16                                                       
CONECT   16   15   17   19                                                  
CONECT   17   16   18                                                       
CONECT   18   17    4                                                       
CONECT   19   16                                                            
CONECT   20    3   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   27                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   28                                                  
CONECT   26   25   27                                                       
CONECT   27   26   22                                                       
CONECT   28   25   29                                                       
CONECT   29   28                                                            
MASTER        0    0    0    0    0    0    0    0   29    0   64    0
END

COMPND    HMDB0244739
HETATM    1  C1  UNL     1       8.302   1.792   0.281  1.00  0.00           C  
HETATM    2  O1  UNL     1       7.294   1.632  -0.728  1.00  0.00           O  
HETATM    3  C2  UNL     1       6.118   0.983  -0.359  1.00  0.00           C  
HETATM    4  C3  UNL     1       5.084   0.787  -1.262  1.00  0.00           C  
HETATM    5  C4  UNL     1       3.900   0.149  -0.928  1.00  0.00           C  
HETATM    6  C5  UNL     1       3.727  -0.318   0.352  1.00  0.00           C  
HETATM    7  C6  UNL     1       2.540  -1.006   0.813  1.00  0.00           C  
HETATM    8  O2  UNL     1       2.707  -1.736   1.874  1.00  0.00           O  
HETATM    9  C7  UNL     1       1.218  -0.967   0.227  1.00  0.00           C  
HETATM   10  C8  UNL     1       0.313   0.059   0.030  1.00  0.00           C  
HETATM   11  C9  UNL     1       0.617   1.472   0.403  1.00  0.00           C  
HETATM   12  N1  UNL     1      -0.813  -0.389  -0.506  1.00  0.00           N  
HETATM   13  C10 UNL     1      -2.040   0.284  -0.849  1.00  0.00           C  
HETATM   14  C11 UNL     1      -3.027   0.250   0.305  1.00  0.00           C  
HETATM   15  N2  UNL     1      -4.302   0.742   0.072  1.00  0.00           N  
HETATM   16  C12 UNL     1      -4.487   2.111  -0.169  1.00  0.00           C  
HETATM   17  C13 UNL     1      -5.942   2.403  -0.597  1.00  0.00           C  
HETATM   18  O3  UNL     1      -6.853   1.852   0.270  1.00  0.00           O  
HETATM   19  C14 UNL     1      -6.724   0.473   0.317  1.00  0.00           C  
HETATM   20  C15 UNL     1      -5.358   0.137   0.860  1.00  0.00           C  
HETATM   21  C16 UNL     1      -0.694  -1.743  -0.687  1.00  0.00           C  
HETATM   22  C17 UNL     1      -1.601  -2.651  -1.201  1.00  0.00           C  
HETATM   23  C18 UNL     1      -1.259  -3.993  -1.279  1.00  0.00           C  
HETATM   24  I1  UNL     1      -2.631  -5.421  -2.050  1.00  0.00           I  
HETATM   25  C19 UNL     1      -0.006  -4.354  -0.828  1.00  0.00           C  
HETATM   26  C20 UNL     1       0.890  -3.429  -0.316  1.00  0.00           C  
HETATM   27  C21 UNL     1       0.549  -2.113  -0.242  1.00  0.00           C  
HETATM   28  C22 UNL     1       4.777  -0.114   1.249  1.00  0.00           C  
HETATM   29  C23 UNL     1       5.930   0.511   0.918  1.00  0.00           C  
HETATM   30  H1  UNL     1       9.167   2.386  -0.096  1.00  0.00           H  
HETATM   31  H2  UNL     1       8.592   0.816   0.670  1.00  0.00           H  
HETATM   32  H3  UNL     1       7.838   2.416   1.102  1.00  0.00           H  
HETATM   33  H4  UNL     1       5.234   1.166  -2.270  1.00  0.00           H  
HETATM   34  H5  UNL     1       3.100   0.027  -1.676  1.00  0.00           H  
HETATM   35  H6  UNL     1       0.566   1.570   1.493  1.00  0.00           H  
HETATM   36  H7  UNL     1       1.680   1.669   0.108  1.00  0.00           H  
HETATM   37  H8  UNL     1       0.035   2.218  -0.168  1.00  0.00           H  
HETATM   38  H9  UNL     1      -1.832   1.326  -1.147  1.00  0.00           H  
HETATM   39  H10 UNL     1      -2.542  -0.214  -1.693  1.00  0.00           H  
HETATM   40  H11 UNL     1      -3.104  -0.817   0.680  1.00  0.00           H  
HETATM   41  H12 UNL     1      -2.555   0.882   1.128  1.00  0.00           H  
HETATM   42  H13 UNL     1      -4.368   2.677   0.789  1.00  0.00           H  
HETATM   43  H14 UNL     1      -3.807   2.587  -0.894  1.00  0.00           H  
HETATM   44  H15 UNL     1      -6.140   3.489  -0.657  1.00  0.00           H  
HETATM   45  H16 UNL     1      -6.078   1.995  -1.622  1.00  0.00           H  
HETATM   46  H17 UNL     1      -7.493   0.105   1.052  1.00  0.00           H  
HETATM   47  H18 UNL     1      -6.876  -0.049  -0.639  1.00  0.00           H  
HETATM   48  H19 UNL     1      -5.265  -0.933   1.011  1.00  0.00           H  
HETATM   49  H20 UNL     1      -5.304   0.621   1.863  1.00  0.00           H  
HETATM   50  H21 UNL     1      -2.589  -2.381  -1.562  1.00  0.00           H  
HETATM   51  H22 UNL     1       0.259  -5.396  -0.880  1.00  0.00           H  
HETATM   52  H23 UNL     1       1.868  -3.726   0.041  1.00  0.00           H  
HETATM   53  H24 UNL     1       4.679  -0.476   2.285  1.00  0.00           H  
HETATM   54  H25 UNL     1       6.706   0.637   1.663  1.00  0.00           H  
CONECT    1    2   30   31   32
CONECT    2    3
CONECT    3    4    4   29
CONECT    4    5   33
CONECT    5    6    6   34
CONECT    6    7   28
CONECT    7    8    8    9
CONECT    9   10   10   27
CONECT   10   11   12
CONECT   11   35   36   37
CONECT   12   13   21
CONECT   13   14   38   39
CONECT   14   15   40   41
CONECT   15   16   20
CONECT   16   17   42   43
CONECT   17   18   44   45
CONECT   18   19
CONECT   19   20   46   47
CONECT   20   48   49
CONECT   21   22   22   27
CONECT   22   23   50
CONECT   23   24   25   25
CONECT   25   26   51
CONECT   26   27   27   52
CONECT   28   29   29   53
CONECT   29   54
END

HMDB0244739
     RDKit          3D
(6-Iodo-2-methyl-1-(2-morpholinoethyl)-1H-indol-3-yl)(4-methoxyphenyl)methanone
 54 57  0  0  0  0  0  0  0  0999 V2000
    8.3023    1.7922    0.2809 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2945    1.6320   -0.7283 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1184    0.9835   -0.3590 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0837    0.7873   -1.2616 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9005    0.1493   -0.9280 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7273   -0.3178    0.3522 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5399   -1.0057    0.8128 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7065   -1.7362    1.8744 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2179   -0.9669    0.2272 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3130    0.0588    0.0295 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6166    1.4722    0.4026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8130   -0.3889   -0.5055 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0401    0.2837   -0.8486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0274    0.2501    0.3047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3016    0.7419    0.0720 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4869    2.1106   -0.1686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9421    2.4025   -0.5972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8533    1.8520    0.2695 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7240    0.4733    0.3170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3580    0.1367    0.8604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6942   -1.7432   -0.6868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6008   -2.6506   -1.2011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2594   -3.9934   -1.2786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6309   -5.4212   -2.0502 I   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0056   -4.3540   -0.8284 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8899   -3.4293   -0.3162 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5494   -2.1132   -0.2423 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7770   -0.1141    1.2491 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9301    0.5115    0.9178 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1669    2.3856   -0.0962 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5917    0.8156    0.6696 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8384    2.4163    1.1017 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2338    1.1658   -2.2704 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1005    0.0274   -1.6760 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5661    1.5703    1.4927 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6797    1.6690    0.1078 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0346    2.2184   -0.1679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8321    1.3260   -1.1473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5419   -0.2143   -1.6934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1036   -0.8166    0.6804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5548    0.8819    1.1283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3682    2.6774    0.7887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8071    2.5872   -0.8942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1401    3.4891   -0.6571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0782    1.9951   -1.6216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4933    0.1052    1.0523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8756   -0.0486   -0.6386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2653   -0.9326    1.0109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3038    0.6207    1.8627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5894   -2.3806   -1.5621 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2588   -5.3958   -0.8804 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8682   -3.7263    0.0407 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6794   -0.4763    2.2852 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7056    0.6369    1.6632 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  2  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 12 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 23 25  2  0
 25 26  1  0
 26 27  2  0
  6 28  1  0
 28 29  2  0
 29  3  1  0
 27  9  1  0
 20 15  1  0
 27 21  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  4 33  1  0
  5 34  1  0
 11 35  1  0
 11 36  1  0
 11 37  1  0
 13 38  1  0
 13 39  1  0
 14 40  1  0
 14 41  1  0
 16 42  1  0
 16 43  1  0
 17 44  1  0
 17 45  1  0
 19 46  1  0
 19 47  1  0
 20 48  1  0
 20 49  1  0
 22 50  1  0
 25 51  1  0
 26 52  1  0
 28 53  1  0
 29 54  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
1-(2-(Morpholin-4-yl)ethyl)-2-methyl-3-(4-methoxybenzoyl)-6-iodoindole	HMDB
2-Methyl-3-(4-methoxybenzoyl)-6-iodo-1-(2-morpholinoethyl)-1H-indole	HMDB
6-Iodopravadoline	HMDB
Iodopravadoline	HMDB

Chemical Formula

C₂₃H₂₅IN₂O₃

Average Molecular Weight

504.368

Monoisotopic Molecular Weight

504.09099

IUPAC Name

6-iodo-3-(4-methoxybenzoyl)-2-methyl-1-[2-(morpholin-4-yl)ethyl]-1H-indole

Traditional Name

6-iodo-3-(4-methoxybenzoyl)-2-methyl-1-[2-(morpholin-4-yl)ethyl]indole

CAS Registry Number

Not Available

SMILES

COC1=CC=C(C=C1)C(=O)C1=C(C)N(CCN2CCOCC2)C2=C1C=CC(I)=C2

InChI Identifier

InChI=1S/C23H25IN2O3/c1-16-22(23(27)17-3-6-19(28-2)7-4-17)20-8-5-18(24)15-21(20)26(16)10-9-25-11-13-29-14-12-25/h3-8,15H,9-14H2,1-2H3

InChI Key

JHOTYHDSLIUKCJ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzoylindoles. These are organic compounds containing an indole attached to a benzoyl moiety through the acyl group.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Indoles and derivatives

Sub Class

Benzoylindoles

Direct Parent

Benzoylindoles

Alternative Parents

Substituents

Benzoylindole
Aryl-phenylketone
Indolecarboxylic acid derivative
N-alkylindole
Indole
Phenol ether
Aryl ketone
Phenoxy compound
Methoxybenzene
Anisole
Benzoyl
Alkyl aryl ether
Oxazinane
Benzenoid
Substituted pyrrole
Morpholine
Monocyclic benzene moiety
Aryl halide
Aryl iodide
Heteroaromatic compound
Vinylogous amide
Pyrrole
Tertiary aliphatic amine
Tertiary amine
Ketone
Oxacycle
Azacycle
Dialkyl ether
Ether
Organic oxygen compound
Amine
Organic nitrogen compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organooxygen compound
Organonitrogen compound
Organoiodide
Organohalogen 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	4.18	ALOGPS
logP	4.53	ChemAxon
logS	-4.9	ALOGPS
pKa (Strongest Basic)	6.41	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	43.7 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	124.69 m³·mol⁻¹	ChemAxon
Polarizability	48.72 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	206.623	30932474
DeepCCS	[M-H]-	204.178	30932474
DeepCCS	[M-2H]-	238.556	30932474
DeepCCS	[M+Na]+	213.784	30932474
AllCCS	[M+H]+	210.2	32859911
AllCCS	[M+H-H2O]+	208.0	32859911
AllCCS	[M+NH4]+	212.2	32859911
AllCCS	[M+Na]+	212.8	32859911
AllCCS	[M-H]-	203.1	32859911
AllCCS	[M+Na-2H]-	203.8	32859911
AllCCS	[M+HCOO]-	204.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(6-Iodo-2-methyl-1-(2-morpholinoethyl)-1H-indol-3-yl)(4-methoxyphenyl)methanone	COC1=CC=C(C=C1)C(=O)C1=C(C)N(CCN2CCOCC2)C2=C1C=CC(I)=C2	3923.0	Standard polar	33892256
(6-Iodo-2-methyl-1-(2-morpholinoethyl)-1H-indol-3-yl)(4-methoxyphenyl)methanone	COC1=CC=C(C=C1)C(=O)C1=C(C)N(CCN2CCOCC2)C2=C1C=CC(I)=C2	3513.5	Standard non polar	33892256
(6-Iodo-2-methyl-1-(2-morpholinoethyl)-1H-indol-3-yl)(4-methoxyphenyl)methanone	COC1=CC=C(C=C1)C(=O)C1=C(C)N(CCN2CCOCC2)C2=C1C=CC(I)=C2	3887.4	Semi standard non polar	33892256

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (6-Iodo-2-methyl-1-(2-morpholinoethyl)-1H-indol-3-yl)(4-methoxyphenyl)methanone 10V, Positive-QTOF	splash10-0a4i-0400090000-2d37ceaf5fba0c7891a0	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (6-Iodo-2-methyl-1-(2-morpholinoethyl)-1H-indol-3-yl)(4-methoxyphenyl)methanone 20V, Positive-QTOF	splash10-000i-0901120000-a056646e7c503552a3f2	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (6-Iodo-2-methyl-1-(2-morpholinoethyl)-1H-indol-3-yl)(4-methoxyphenyl)methanone 40V, Positive-QTOF	splash10-000i-2910100000-3d41488c0182ea0980d4	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (6-Iodo-2-methyl-1-(2-morpholinoethyl)-1H-indol-3-yl)(4-methoxyphenyl)methanone 10V, Negative-QTOF	splash10-0udi-0000090000-b5290ea0b376b9cecbb6	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (6-Iodo-2-methyl-1-(2-morpholinoethyl)-1H-indol-3-yl)(4-methoxyphenyl)methanone 20V, Negative-QTOF	splash10-0udi-0404790000-72ede21f7c6e89f1814e	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (6-Iodo-2-methyl-1-(2-morpholinoethyl)-1H-indol-3-yl)(4-methoxyphenyl)methanone 40V, Negative-QTOF	splash10-0ped-3339600000-43abf44757b6e7dec4e4	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

3508738

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

4302963

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 (6-Iodo-2-methyl-1-(2-morpholinoethyl)-1H-indol-3-yl)(4-methoxyphenyl)methanone (HMDB0244739)

MOL for HMDB0244739 ((6-Iodo-2-methyl-1-(2-morpholinoethyl)-1H-indol-3-yl)(4-methoxyphenyl)methanone)

3D MOL for HMDB0244739 ((6-Iodo-2-methyl-1-(2-morpholinoethyl)-1H-indol-3-yl)(4-methoxyphenyl)methanone)

3D SDF for HMDB0244739 ((6-Iodo-2-methyl-1-(2-morpholinoethyl)-1H-indol-3-yl)(4-methoxyphenyl)methanone)

3D-SDF for HMDB0244739 ((6-Iodo-2-methyl-1-(2-morpholinoethyl)-1H-indol-3-yl)(4-methoxyphenyl)methanone)

PDB for HMDB0244739 ((6-Iodo-2-methyl-1-(2-morpholinoethyl)-1H-indol-3-yl)(4-methoxyphenyl)methanone)

3D PDB for HMDB0244739 ((6-Iodo-2-methyl-1-(2-morpholinoethyl)-1H-indol-3-yl)(4-methoxyphenyl)methanone)

SMILES for HMDB0244739 ((6-Iodo-2-methyl-1-(2-morpholinoethyl)-1H-indol-3-yl)(4-methoxyphenyl)methanone)

INCHI for HMDB0244739 ((6-Iodo-2-methyl-1-(2-morpholinoethyl)-1H-indol-3-yl)(4-methoxyphenyl)methanone)

Structure for HMDB0244739 ((6-Iodo-2-methyl-1-(2-morpholinoethyl)-1H-indol-3-yl)(4-methoxyphenyl)methanone)

3D Structure for HMDB0244739 ((6-Iodo-2-methyl-1-(2-morpholinoethyl)-1H-indol-3-yl)(4-methoxyphenyl)methanone)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

MS/MS Spectra