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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 15:08:56 UTC

Update Date

2021-09-26 23:10:21 UTC

HMDB ID

HMDB0255501

Secondary Accession Numbers

None

Metabolite Identification

Common Name

(Tetrahydropyran-4-yl)-[2-phenyl-5-(1,1-dioxo-thiomorpholin-4-yl)methyl-1H-indol-7-yl]amine

Description

SCHEMBL1897623 belongs to the class of organic compounds known as 2-phenylindoles. These are indoles substituted at the 2-position with a phenyl group. Based on a literature review very few articles have been published on SCHEMBL1897623. This compound has been identified in human blood as reported by (PMID: 31557052 ). (tetrahydropyran-4-yl)-[2-phenyl-5-(1,1-dioxo-thiomorpholin-4-yl)methyl-1h-indol-7-yl]amine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically (Tetrahydropyran-4-yl)-[2-phenyl-5-(1,1-dioxo-thiomorpholin-4-yl)methyl-1H-indol-7-yl]amine 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


  Mrv1652309112117092D          

 31 35  0  0  0  0            999 V2000
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.0993    0.1433    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5690   -0.7752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7846    1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2695    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7846   -0.2549    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0945    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5070   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3320   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7445    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3320    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5070    1.1270    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
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  8 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  2  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 15 22  1  0  0  0  0
 10 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
  9 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 26 31  1  0  0  0  0
M  END

HMDB0255501
     RDKit          3D
(Tetrahydropyran-4-yl)-[2-phenyl-5-(1,1-dioxo-thiomorpholin-4-yl)methyl-1H-in...
 60 64  0  0  0  0  0  0  0  0999 V2000
    7.2290   -0.9828   -1.1827 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0296   -1.8879   -1.3240 S   0  0  0  0  0  6  0  0  0  0  0  0
    6.5070   -3.1644   -1.9537 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7443   -1.1131   -2.2647 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7558   -0.3886   -1.3721 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5160   -1.0279   -0.1468 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2669   -1.5498    0.1504 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1209   -0.6323    0.2012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1669   -1.1641    0.2400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2978   -0.3853    0.2939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6289   -0.8571    0.3391 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1164   -2.1774    0.3056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8574   -2.9980   -0.9110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7865   -4.2206   -0.7689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5629   -4.1587    0.3669 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8807   -4.1172    1.5556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7882   -3.0343    1.5177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0698    0.9911    0.3079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9272    2.0535    0.3576 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2484    3.2097    0.3522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7911    4.5768    0.3956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9608    5.6733    0.3870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4189    6.9709    0.4261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7801    7.2142    0.4768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6246    6.1266    0.4861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1500    4.8118    0.4462 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0984    2.9207    0.2975 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1955    1.5479    0.2705 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3072    0.7062    0.2161 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5753   -1.1458    0.7636 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4765   -2.2884    0.3193 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2191   -0.3895   -2.9571 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2534   -1.8830   -2.8946 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1446    0.6489   -1.2070 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8161   -0.2860   -1.9416 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0318   -2.3915   -0.5378 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3199   -2.0352    1.1713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2865   -2.2354    0.2311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3698   -0.0781    0.4109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2599   -2.1026    0.3489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2729   -2.4254   -1.7855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8449   -3.3465   -1.0741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1695   -5.1579   -0.7823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4739   -4.3147   -1.6327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5818   -3.8031    2.3562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4553   -5.0890    1.8652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8503   -3.5918    1.3132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7596   -2.4649    2.4477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9520    1.9513    0.3939 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1027    5.5042    0.3467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6883    7.7619    0.4162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0996    8.2406    0.5055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6846    6.3377    0.5257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8468    3.9998    0.4553 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9429    3.5832    0.2772 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2749    1.1374    0.1889 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2573   -1.2627    1.8113 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2447   -0.2354    0.7630 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3603   -2.3784    0.9938 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8622   -3.2029    0.3099 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 10 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 20 27  2  0
 27 28  1  0
 28 29  2  0
  6 30  1  0
 30 31  1  0
 31  2  1  0
 29  8  1  0
 17 12  1  0
 28 18  1  0
 26 21  1  0
  4 32  1  0
  4 33  1  0
  5 34  1  0
  5 35  1  0
  7 36  1  0
  7 37  1  0
  9 38  1  0
 11 39  1  0
 12 40  1  0
 13 41  1  0
 13 42  1  0
 14 43  1  0
 14 44  1  0
 16 45  1  0
 16 46  1  0
 17 47  1  0
 17 48  1  0
 19 49  1  0
 22 50  1  0
 23 51  1  0
 24 52  1  0
 25 53  1  0
 26 54  1  0
 27 55  1  0
 29 56  1  0
 30 57  1  0
 30 58  1  0
 31 59  1  0
 31 60  1  0
M  END


  Mrv1652309112117092D          

 31 35  0  0  0  0            999 V2000
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.0993    0.1433    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5690   -0.7752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7846    1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2695    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7846   -0.2549    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0945    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5070   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3320   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7445    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3320    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5070    1.1270    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
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  8 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  2  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 15 22  1  0  0  0  0
 10 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
  9 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 26 31  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0255501

> <DATABASE_NAME>
hmdb

> <SMILES>
O=S1(=O)CCN(CC2=CC(NC3CCOCC3)=C3NC(=CC3=C2)C2=CC=CC=C2)CC1

> <INCHI_IDENTIFIER>
InChI=1S/C24H29N3O3S/c28-31(29)12-8-27(9-13-31)17-18-14-20-16-22(19-4-2-1-3-5-19)26-24(20)23(15-18)25-21-6-10-30-11-7-21/h1-5,14-16,21,25-26H,6-13,17H2

> <INCHI_KEY>
UZRCNCPUOFYHRB-UHFFFAOYSA-N

> <FORMULA>
C24H29N3O3S

> <MOLECULAR_WEIGHT>
439.57

> <EXACT_MASS>
439.19296298

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
60

> <JCHEM_AVERAGE_POLARIZABILITY>
49.219712696503436

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-({7-[(oxan-4-yl)amino]-2-phenyl-1H-indol-5-yl}methyl)-1lambda6-thiomorpholine-1,1-dione

> <ALOGPS_LOGP>
3.20

> <JCHEM_LOGP>
1.6749520906666677

> <ALOGPS_LOGS>
-4.50

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.685345964393175

> <JCHEM_PKA_STRONGEST_BASIC>
5.124171381216232

> <JCHEM_POLAR_SURFACE_AREA>
74.43

> <JCHEM_REFRACTIVITY>
124.97200000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.39e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-{[7-(oxan-4-ylamino)-2-phenyl-1H-indol-5-yl]methyl}-1lambda6-thiomorpholine-1,1-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0255501
     RDKit          3D
(Tetrahydropyran-4-yl)-[2-phenyl-5-(1,1-dioxo-thiomorpholin-4-yl)methyl-1H-in...
 60 64  0  0  0  0  0  0  0  0999 V2000
    7.2290   -0.9828   -1.1827 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0296   -1.8879   -1.3240 S   0  0  0  0  0  6  0  0  0  0  0  0
    6.5070   -3.1644   -1.9537 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7443   -1.1131   -2.2647 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7558   -0.3886   -1.3721 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5160   -1.0279   -0.1468 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2669   -1.5498    0.1504 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1209   -0.6323    0.2012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1669   -1.1641    0.2400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2978   -0.3853    0.2939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6289   -0.8571    0.3391 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1164   -2.1774    0.3056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8574   -2.9980   -0.9110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7865   -4.2206   -0.7689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5629   -4.1587    0.3669 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8807   -4.1172    1.5556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7882   -3.0343    1.5177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0698    0.9911    0.3079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9272    2.0535    0.3576 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2484    3.2097    0.3522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7911    4.5768    0.3956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9608    5.6733    0.3870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4189    6.9709    0.4261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7801    7.2142    0.4768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6246    6.1266    0.4861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1500    4.8118    0.4462 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0984    2.9207    0.2975 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1955    1.5479    0.2705 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3072    0.7062    0.2161 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5753   -1.1458    0.7636 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4765   -2.2884    0.3193 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2191   -0.3895   -2.9571 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2534   -1.8830   -2.8946 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1446    0.6489   -1.2070 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8161   -0.2860   -1.9416 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0318   -2.3915   -0.5378 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3199   -2.0352    1.1713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2865   -2.2354    0.2311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3698   -0.0781    0.4109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2599   -2.1026    0.3489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2729   -2.4254   -1.7855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8449   -3.3465   -1.0741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1695   -5.1579   -0.7823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4739   -4.3147   -1.6327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5818   -3.8031    2.3562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4553   -5.0890    1.8652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8503   -3.5918    1.3132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7596   -2.4649    2.4477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9520    1.9513    0.3939 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1027    5.5042    0.3467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6883    7.7619    0.4162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0996    8.2406    0.5055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6846    6.3377    0.5257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8468    3.9998    0.4553 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9429    3.5832    0.2772 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2749    1.1374    0.1889 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2573   -1.2627    1.8113 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2447   -0.2354    0.7630 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3603   -2.3784    0.9938 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8622   -3.2029    0.3099 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 10 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 20 27  2  0
 27 28  1  0
 28 29  2  0
  6 30  1  0
 30 31  1  0
 31  2  1  0
 29  8  1  0
 17 12  1  0
 28 18  1  0
 26 21  1  0
  4 32  1  0
  4 33  1  0
  5 34  1  0
  5 35  1  0
  7 36  1  0
  7 37  1  0
  9 38  1  0
 11 39  1  0
 12 40  1  0
 13 41  1  0
 13 42  1  0
 14 43  1  0
 14 44  1  0
 16 45  1  0
 16 46  1  0
 17 47  1  0
 17 48  1  0
 19 49  1  0
 22 50  1  0
 23 51  1  0
 24 52  1  0
 25 53  1  0
 26 54  1  0
 27 55  1  0
 29 56  1  0
 30 57  1  0
 30 58  1  0
 31 59  1  0
 31 60  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       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       5.335  -4.620   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0       1.334  -2.310   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.000  -0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.000   1.540   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   15  N   UNK     0       5.335   1.540   0.000  0.00  0.00           N+0
HETATM   16  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   18  S   UNK     0       8.002   0.000   0.000  0.00  0.00           S+0
HETATM   19  O   UNK     0       9.519   0.267   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       8.529  -1.447   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.465   2.016   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -2.370   0.770   0.000  0.00  0.00           C+0
HETATM   25  N   UNK     0      -1.465  -0.476   0.000  0.00  0.00           N+0
HETATM   26  C   UNK     0      -3.910   0.770   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -4.680  -0.564   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -6.220  -0.564   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -6.990   0.770   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -6.220   2.104   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -4.680   2.104   0.000  0.00  0.00           C+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    1    7                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   13                                                  
CONECT    9    8   10   25                                                  
CONECT   10    9   11   23                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12    8                                                       
CONECT   14   12   15                                                       
CONECT   15   14   16   22                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   20   21                                             
CONECT   19   18                                                            
CONECT   20   18                                                            
CONECT   21   18   22                                                       
CONECT   22   21   15                                                       
CONECT   23   10   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24    9                                                       
CONECT   26   24   27   31                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   26                                                       
MASTER        0    0    0    0    0    0    0    0   31    0   70    0
END

COMPND    HMDB0255501
HETATM    1  O1  UNL     1       7.229  -0.983  -1.183  1.00  0.00           O  
HETATM    2  S1  UNL     1       6.030  -1.888  -1.324  1.00  0.00           S  
HETATM    3  O2  UNL     1       6.507  -3.164  -1.954  1.00  0.00           O  
HETATM    4  C1  UNL     1       4.744  -1.113  -2.265  1.00  0.00           C  
HETATM    5  C2  UNL     1       3.756  -0.389  -1.372  1.00  0.00           C  
HETATM    6  N1  UNL     1       3.516  -1.028  -0.147  1.00  0.00           N  
HETATM    7  C3  UNL     1       2.267  -1.550   0.150  1.00  0.00           C  
HETATM    8  C4  UNL     1       1.121  -0.632   0.201  1.00  0.00           C  
HETATM    9  C5  UNL     1      -0.167  -1.164   0.240  1.00  0.00           C  
HETATM   10  C6  UNL     1      -1.298  -0.385   0.294  1.00  0.00           C  
HETATM   11  N2  UNL     1      -2.629  -0.857   0.339  1.00  0.00           N  
HETATM   12  C7  UNL     1      -3.116  -2.177   0.306  1.00  0.00           C  
HETATM   13  C8  UNL     1      -2.857  -2.998  -0.911  1.00  0.00           C  
HETATM   14  C9  UNL     1      -3.786  -4.221  -0.769  1.00  0.00           C  
HETATM   15  O3  UNL     1      -4.563  -4.159   0.367  1.00  0.00           O  
HETATM   16  C10 UNL     1      -3.881  -4.117   1.556  1.00  0.00           C  
HETATM   17  C11 UNL     1      -2.788  -3.034   1.518  1.00  0.00           C  
HETATM   18  C12 UNL     1      -1.070   0.991   0.308  1.00  0.00           C  
HETATM   19  N3  UNL     1      -1.927   2.053   0.358  1.00  0.00           N  
HETATM   20  C13 UNL     1      -1.248   3.210   0.352  1.00  0.00           C  
HETATM   21  C14 UNL     1      -1.791   4.577   0.396  1.00  0.00           C  
HETATM   22  C15 UNL     1      -0.961   5.673   0.387  1.00  0.00           C  
HETATM   23  C16 UNL     1      -1.419   6.971   0.426  1.00  0.00           C  
HETATM   24  C17 UNL     1      -2.780   7.214   0.477  1.00  0.00           C  
HETATM   25  C18 UNL     1      -3.625   6.127   0.486  1.00  0.00           C  
HETATM   26  C19 UNL     1      -3.150   4.812   0.446  1.00  0.00           C  
HETATM   27  C20 UNL     1       0.098   2.921   0.298  1.00  0.00           C  
HETATM   28  C21 UNL     1       0.196   1.548   0.271  1.00  0.00           C  
HETATM   29  C22 UNL     1       1.307   0.706   0.216  1.00  0.00           C  
HETATM   30  C23 UNL     1       4.575  -1.146   0.764  1.00  0.00           C  
HETATM   31  C24 UNL     1       5.476  -2.288   0.319  1.00  0.00           C  
HETATM   32  H1  UNL     1       5.219  -0.389  -2.957  1.00  0.00           H  
HETATM   33  H2  UNL     1       4.253  -1.883  -2.895  1.00  0.00           H  
HETATM   34  H3  UNL     1       4.145   0.649  -1.207  1.00  0.00           H  
HETATM   35  H4  UNL     1       2.816  -0.286  -1.942  1.00  0.00           H  
HETATM   36  H5  UNL     1       2.032  -2.392  -0.538  1.00  0.00           H  
HETATM   37  H6  UNL     1       2.320  -2.035   1.171  1.00  0.00           H  
HETATM   38  H7  UNL     1      -0.287  -2.235   0.231  1.00  0.00           H  
HETATM   39  H8  UNL     1      -3.370  -0.078   0.411  1.00  0.00           H  
HETATM   40  H9  UNL     1      -4.260  -2.103   0.349  1.00  0.00           H  
HETATM   41  H10 UNL     1      -3.273  -2.425  -1.785  1.00  0.00           H  
HETATM   42  H11 UNL     1      -1.845  -3.347  -1.074  1.00  0.00           H  
HETATM   43  H12 UNL     1      -3.169  -5.158  -0.782  1.00  0.00           H  
HETATM   44  H13 UNL     1      -4.474  -4.315  -1.633  1.00  0.00           H  
HETATM   45  H14 UNL     1      -4.582  -3.803   2.356  1.00  0.00           H  
HETATM   46  H15 UNL     1      -3.455  -5.089   1.865  1.00  0.00           H  
HETATM   47  H16 UNL     1      -1.850  -3.592   1.313  1.00  0.00           H  
HETATM   48  H17 UNL     1      -2.760  -2.465   2.448  1.00  0.00           H  
HETATM   49  H18 UNL     1      -2.952   1.951   0.394  1.00  0.00           H  
HETATM   50  H19 UNL     1       0.103   5.504   0.347  1.00  0.00           H  
HETATM   51  H20 UNL     1      -0.688   7.762   0.416  1.00  0.00           H  
HETATM   52  H21 UNL     1      -3.100   8.241   0.506  1.00  0.00           H  
HETATM   53  H22 UNL     1      -4.685   6.338   0.526  1.00  0.00           H  
HETATM   54  H23 UNL     1      -3.847   4.000   0.455  1.00  0.00           H  
HETATM   55  H24 UNL     1       0.943   3.583   0.277  1.00  0.00           H  
HETATM   56  H25 UNL     1       2.275   1.137   0.189  1.00  0.00           H  
HETATM   57  H26 UNL     1       4.257  -1.263   1.811  1.00  0.00           H  
HETATM   58  H27 UNL     1       5.245  -0.235   0.763  1.00  0.00           H  
HETATM   59  H28 UNL     1       6.360  -2.378   0.994  1.00  0.00           H  
HETATM   60  H29 UNL     1       4.862  -3.203   0.310  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    3    4   31
CONECT    4    5   32   33
CONECT    5    6   34   35
CONECT    6    7   30
CONECT    7    8   36   37
CONECT    8    9    9   29
CONECT    9   10   38
CONECT   10   11   18   18
CONECT   11   12   39
CONECT   12   13   17   40
CONECT   13   14   41   42
CONECT   14   15   43   44
CONECT   15   16
CONECT   16   17   45   46
CONECT   17   47   48
CONECT   18   19   28
CONECT   19   20   49
CONECT   20   21   27   27
CONECT   21   22   22   26
CONECT   22   23   50
CONECT   23   24   24   51
CONECT   24   25   52
CONECT   25   26   26   53
CONECT   26   54
CONECT   27   28   55
CONECT   28   29   29
CONECT   29   56
CONECT   30   31   57   58
CONECT   31   59   60
END

HMDB0255501
     RDKit          3D
(Tetrahydropyran-4-yl)-[2-phenyl-5-(1,1-dioxo-thiomorpholin-4-yl)methyl-1H-in...
 60 64  0  0  0  0  0  0  0  0999 V2000
    7.2290   -0.9828   -1.1827 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0296   -1.8879   -1.3240 S   0  0  0  0  0  6  0  0  0  0  0  0
    6.5070   -3.1644   -1.9537 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7443   -1.1131   -2.2647 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7558   -0.3886   -1.3721 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5160   -1.0279   -0.1468 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2669   -1.5498    0.1504 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1209   -0.6323    0.2012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1669   -1.1641    0.2400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2978   -0.3853    0.2939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6289   -0.8571    0.3391 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1164   -2.1774    0.3056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8574   -2.9980   -0.9110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7865   -4.2206   -0.7689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5629   -4.1587    0.3669 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8807   -4.1172    1.5556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7882   -3.0343    1.5177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0698    0.9911    0.3079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9272    2.0535    0.3576 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2484    3.2097    0.3522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7911    4.5768    0.3956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9608    5.6733    0.3870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4189    6.9709    0.4261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7801    7.2142    0.4768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6246    6.1266    0.4861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1500    4.8118    0.4462 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0984    2.9207    0.2975 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1955    1.5479    0.2705 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3072    0.7062    0.2161 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5753   -1.1458    0.7636 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4765   -2.2884    0.3193 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2191   -0.3895   -2.9571 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2534   -1.8830   -2.8946 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1446    0.6489   -1.2070 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8161   -0.2860   -1.9416 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0318   -2.3915   -0.5378 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3199   -2.0352    1.1713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2865   -2.2354    0.2311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3698   -0.0781    0.4109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2599   -2.1026    0.3489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2729   -2.4254   -1.7855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8449   -3.3465   -1.0741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1695   -5.1579   -0.7823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4739   -4.3147   -1.6327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5818   -3.8031    2.3562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4553   -5.0890    1.8652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8503   -3.5918    1.3132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7596   -2.4649    2.4477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9520    1.9513    0.3939 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1027    5.5042    0.3467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6883    7.7619    0.4162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0996    8.2406    0.5055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6846    6.3377    0.5257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8468    3.9998    0.4553 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9429    3.5832    0.2772 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2749    1.1374    0.1889 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2573   -1.2627    1.8113 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2447   -0.2354    0.7630 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3603   -2.3784    0.9938 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8622   -3.2029    0.3099 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 10 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 20 27  2  0
 27 28  1  0
 28 29  2  0
  6 30  1  0
 30 31  1  0
 31  2  1  0
 29  8  1  0
 17 12  1  0
 28 18  1  0
 26 21  1  0
  4 32  1  0
  4 33  1  0
  5 34  1  0
  5 35  1  0
  7 36  1  0
  7 37  1  0
  9 38  1  0
 11 39  1  0
 12 40  1  0
 13 41  1  0
 13 42  1  0
 14 43  1  0
 14 44  1  0
 16 45  1  0
 16 46  1  0
 17 47  1  0
 17 48  1  0
 19 49  1  0
 22 50  1  0
 23 51  1  0
 24 52  1  0
 25 53  1  0
 26 54  1  0
 27 55  1  0
 29 56  1  0
 30 57  1  0
 30 58  1  0
 31 59  1  0
 31 60  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₄H₂₉N₃O₃S

Average Molecular Weight

439.57

Monoisotopic Molecular Weight

439.19296298

IUPAC Name

4-({7-[(oxan-4-yl)amino]-2-phenyl-1H-indol-5-yl}methyl)-1lambda6-thiomorpholine-1,1-dione

Traditional Name

4-{[7-(oxan-4-ylamino)-2-phenyl-1H-indol-5-yl]methyl}-1lambda6-thiomorpholine-1,1-dione

CAS Registry Number

Not Available

SMILES

O=S1(=O)CCN(CC2=CC(NC3CCOCC3)=C3NC(=CC3=C2)C2=CC=CC=C2)CC1

InChI Identifier

InChI=1S/C24H29N3O3S/c28-31(29)12-8-27(9-13-31)17-18-14-20-16-22(19-4-2-1-3-5-19)26-24(20)23(15-18)25-21-6-10-30-11-7-21/h1-5,14-16,21,25-26H,6-13,17H2

InChI Key

UZRCNCPUOFYHRB-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 2-phenylindoles. These are indoles substituted at the 2-position with a phenyl group.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Indoles and derivatives

Sub Class

Indoles

Direct Parent

2-phenylindoles

Alternative Parents

Substituents

2-phenylindole
2-phenylpyrrole
Secondary aliphatic/aromatic amine
Aralkylamine
Monocyclic benzene moiety
Oxane
Substituted pyrrole
1,4-thiazinane
Benzenoid
Pyrrole
Heteroaromatic compound
Sulfone
Tertiary amine
Tertiary aliphatic amine
Secondary amine
Ether
Dialkyl ether
Oxacycle
Azacycle
Organic nitrogen compound
Hydrocarbon derivative
Amine
Organic oxide
Organic oxygen compound
Organooxygen compound
Organonitrogen 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	3.2	ALOGPS
logP	1.67	ChemAxon
logS	-4.5	ALOGPS
pKa (Strongest Acidic)	15.69	ChemAxon
pKa (Strongest Basic)	5.12	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	74.43 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	124.97 m³·mol⁻¹	ChemAxon
Polarizability	49.22 Å³	ChemAxon
Number of Rings	5	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]+	202.171	30932474
DeepCCS	[M-H]-	199.813	30932474
DeepCCS	[M-2H]-	233.787	30932474
DeepCCS	[M+Na]+	209.219	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(Tetrahydropyran-4-yl)-[2-phenyl-5-(1,1-dioxo-thiomorpholin-4-yl)methyl-1H-indol-7-yl]amine	O=S1(=O)CCN(CC2=CC(NC3CCOCC3)=C3NC(=CC3=C2)C2=CC=CC=C2)CC1	4812.2	Standard polar	33892256
(Tetrahydropyran-4-yl)-[2-phenyl-5-(1,1-dioxo-thiomorpholin-4-yl)methyl-1H-indol-7-yl]amine	O=S1(=O)CCN(CC2=CC(NC3CCOCC3)=C3NC(=CC3=C2)C2=CC=CC=C2)CC1	4178.4	Standard non polar	33892256
(Tetrahydropyran-4-yl)-[2-phenyl-5-(1,1-dioxo-thiomorpholin-4-yl)methyl-1H-indol-7-yl]amine	O=S1(=O)CCN(CC2=CC(NC3CCOCC3)=C3NC(=CC3=C2)C2=CC=CC=C2)CC1	4542.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
(Tetrahydropyran-4-yl)-[2-phenyl-5-(1,1-dioxo-thiomorpholin-4-yl)methyl-1H-indol-7-yl]amine,1TMS,isomer #1	C[Si](C)(C)N(C1=CC(CN2CCS(=O)(=O)CC2)=CC2=C1[NH]C(C1=CC=CC=C1)=C2)C1CCOCC1	4033.4	Semi standard non polar	33892256
(Tetrahydropyran-4-yl)-[2-phenyl-5-(1,1-dioxo-thiomorpholin-4-yl)methyl-1H-indol-7-yl]amine,1TMS,isomer #1	C[Si](C)(C)N(C1=CC(CN2CCS(=O)(=O)CC2)=CC2=C1[NH]C(C1=CC=CC=C1)=C2)C1CCOCC1	3889.4	Standard non polar	33892256
(Tetrahydropyran-4-yl)-[2-phenyl-5-(1,1-dioxo-thiomorpholin-4-yl)methyl-1H-indol-7-yl]amine,1TMS,isomer #1	C[Si](C)(C)N(C1=CC(CN2CCS(=O)(=O)CC2)=CC2=C1[NH]C(C1=CC=CC=C1)=C2)C1CCOCC1	5537.8	Standard polar	33892256
(Tetrahydropyran-4-yl)-[2-phenyl-5-(1,1-dioxo-thiomorpholin-4-yl)methyl-1H-indol-7-yl]amine,1TMS,isomer #2	C[Si](C)(C)N1C(C2=CC=CC=C2)=CC2=CC(CN3CCS(=O)(=O)CC3)=CC(NC3CCOCC3)=C21	4092.0	Semi standard non polar	33892256
(Tetrahydropyran-4-yl)-[2-phenyl-5-(1,1-dioxo-thiomorpholin-4-yl)methyl-1H-indol-7-yl]amine,1TMS,isomer #2	C[Si](C)(C)N1C(C2=CC=CC=C2)=CC2=CC(CN3CCS(=O)(=O)CC3)=CC(NC3CCOCC3)=C21	3871.2	Standard non polar	33892256
(Tetrahydropyran-4-yl)-[2-phenyl-5-(1,1-dioxo-thiomorpholin-4-yl)methyl-1H-indol-7-yl]amine,1TMS,isomer #2	C[Si](C)(C)N1C(C2=CC=CC=C2)=CC2=CC(CN3CCS(=O)(=O)CC3)=CC(NC3CCOCC3)=C21	5526.0	Standard polar	33892256
(Tetrahydropyran-4-yl)-[2-phenyl-5-(1,1-dioxo-thiomorpholin-4-yl)methyl-1H-indol-7-yl]amine,2TMS,isomer #1	C[Si](C)(C)N(C1=CC(CN2CCS(=O)(=O)CC2)=CC2=C1N([Si](C)(C)C)C(C1=CC=CC=C1)=C2)C1CCOCC1	4012.6	Semi standard non polar	33892256
(Tetrahydropyran-4-yl)-[2-phenyl-5-(1,1-dioxo-thiomorpholin-4-yl)methyl-1H-indol-7-yl]amine,2TMS,isomer #1	C[Si](C)(C)N(C1=CC(CN2CCS(=O)(=O)CC2)=CC2=C1N([Si](C)(C)C)C(C1=CC=CC=C1)=C2)C1CCOCC1	3959.0	Standard non polar	33892256
(Tetrahydropyran-4-yl)-[2-phenyl-5-(1,1-dioxo-thiomorpholin-4-yl)methyl-1H-indol-7-yl]amine,2TMS,isomer #1	C[Si](C)(C)N(C1=CC(CN2CCS(=O)(=O)CC2)=CC2=C1N([Si](C)(C)C)C(C1=CC=CC=C1)=C2)C1CCOCC1	5248.4	Standard polar	33892256
(Tetrahydropyran-4-yl)-[2-phenyl-5-(1,1-dioxo-thiomorpholin-4-yl)methyl-1H-indol-7-yl]amine,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C1=CC(CN2CCS(=O)(=O)CC2)=CC2=C1[NH]C(C1=CC=CC=C1)=C2)C1CCOCC1	4224.0	Semi standard non polar	33892256
(Tetrahydropyran-4-yl)-[2-phenyl-5-(1,1-dioxo-thiomorpholin-4-yl)methyl-1H-indol-7-yl]amine,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C1=CC(CN2CCS(=O)(=O)CC2)=CC2=C1[NH]C(C1=CC=CC=C1)=C2)C1CCOCC1	4144.9	Standard non polar	33892256
(Tetrahydropyran-4-yl)-[2-phenyl-5-(1,1-dioxo-thiomorpholin-4-yl)methyl-1H-indol-7-yl]amine,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C1=CC(CN2CCS(=O)(=O)CC2)=CC2=C1[NH]C(C1=CC=CC=C1)=C2)C1CCOCC1	5525.0	Standard polar	33892256
(Tetrahydropyran-4-yl)-[2-phenyl-5-(1,1-dioxo-thiomorpholin-4-yl)methyl-1H-indol-7-yl]amine,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N1C(C2=CC=CC=C2)=CC2=CC(CN3CCS(=O)(=O)CC3)=CC(NC3CCOCC3)=C21	4261.4	Semi standard non polar	33892256
(Tetrahydropyran-4-yl)-[2-phenyl-5-(1,1-dioxo-thiomorpholin-4-yl)methyl-1H-indol-7-yl]amine,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N1C(C2=CC=CC=C2)=CC2=CC(CN3CCS(=O)(=O)CC3)=CC(NC3CCOCC3)=C21	4129.7	Standard non polar	33892256
(Tetrahydropyran-4-yl)-[2-phenyl-5-(1,1-dioxo-thiomorpholin-4-yl)methyl-1H-indol-7-yl]amine,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N1C(C2=CC=CC=C2)=CC2=CC(CN3CCS(=O)(=O)CC3)=CC(NC3CCOCC3)=C21	5511.5	Standard polar	33892256
(Tetrahydropyran-4-yl)-[2-phenyl-5-(1,1-dioxo-thiomorpholin-4-yl)methyl-1H-indol-7-yl]amine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C1=CC(CN2CCS(=O)(=O)CC2)=CC2=C1N([Si](C)(C)C(C)(C)C)C(C1=CC=CC=C1)=C2)C1CCOCC1	4352.1	Semi standard non polar	33892256
(Tetrahydropyran-4-yl)-[2-phenyl-5-(1,1-dioxo-thiomorpholin-4-yl)methyl-1H-indol-7-yl]amine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C1=CC(CN2CCS(=O)(=O)CC2)=CC2=C1N([Si](C)(C)C(C)(C)C)C(C1=CC=CC=C1)=C2)C1CCOCC1	4425.8	Standard non polar	33892256
(Tetrahydropyran-4-yl)-[2-phenyl-5-(1,1-dioxo-thiomorpholin-4-yl)methyl-1H-indol-7-yl]amine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C1=CC(CN2CCS(=O)(=O)CC2)=CC2=C1N([Si](C)(C)C(C)(C)C)C(C1=CC=CC=C1)=C2)C1CCOCC1	5165.0	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - (Tetrahydropyran-4-yl)-[2-phenyl-5-(1,1-dioxo-thiomorpholin-4-yl)methyl-1H-indol-7-yl]amine GC-MS (Non-derivatized) - 70eV, Positive	splash10-06r2-1009000000-722e07f3aa351c1a3dea	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (Tetrahydropyran-4-yl)-[2-phenyl-5-(1,1-dioxo-thiomorpholin-4-yl)methyl-1H-indol-7-yl]amine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	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

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

44187164

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 (Tetrahydropyran-4-yl)-[2-phenyl-5-(1,1-dioxo-thiomorpholin-4-yl)methyl-1H-indol-7-yl]amine (HMDB0255501)

MOL for HMDB0255501 ((Tetrahydropyran-4-yl)-[2-phenyl-5-(1,1-dioxo-thiomorpholin-4-yl)methyl-1H-indol-7-yl]amine)

3D MOL for HMDB0255501 ((Tetrahydropyran-4-yl)-[2-phenyl-5-(1,1-dioxo-thiomorpholin-4-yl)methyl-1H-indol-7-yl]amine)

3D SDF for HMDB0255501 ((Tetrahydropyran-4-yl)-[2-phenyl-5-(1,1-dioxo-thiomorpholin-4-yl)methyl-1H-indol-7-yl]amine)

3D-SDF for HMDB0255501 ((Tetrahydropyran-4-yl)-[2-phenyl-5-(1,1-dioxo-thiomorpholin-4-yl)methyl-1H-indol-7-yl]amine)

PDB for HMDB0255501 ((Tetrahydropyran-4-yl)-[2-phenyl-5-(1,1-dioxo-thiomorpholin-4-yl)methyl-1H-indol-7-yl]amine)

3D PDB for HMDB0255501 ((Tetrahydropyran-4-yl)-[2-phenyl-5-(1,1-dioxo-thiomorpholin-4-yl)methyl-1H-indol-7-yl]amine)

SMILES for HMDB0255501 ((Tetrahydropyran-4-yl)-[2-phenyl-5-(1,1-dioxo-thiomorpholin-4-yl)methyl-1H-indol-7-yl]amine)

INCHI for HMDB0255501 ((Tetrahydropyran-4-yl)-[2-phenyl-5-(1,1-dioxo-thiomorpholin-4-yl)methyl-1H-indol-7-yl]amine)

Structure for HMDB0255501 ((Tetrahydropyran-4-yl)-[2-phenyl-5-(1,1-dioxo-thiomorpholin-4-yl)methyl-1H-indol-7-yl]amine)

3D Structure for HMDB0255501 ((Tetrahydropyran-4-yl)-[2-phenyl-5-(1,1-dioxo-thiomorpholin-4-yl)methyl-1H-indol-7-yl]amine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra