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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 20:27:07 UTC

Update Date

2021-09-26 23:15:52 UTC

HMDB ID

HMDB0258731

Secondary Accession Numbers

None

Metabolite Identification

Common Name

3-[Bis(4-methoxyphenyl)methylidene]-1H-indol-2-one

Description

3-[Bis(4-methoxyphenyl)methylidene]-1H-indol-2-one, also known as TAS 301, belongs to the class of organic compounds known as diphenylmethanes. Diphenylmethanes are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups. Based on a literature review very few articles have been published on 3-[Bis(4-methoxyphenyl)methylidene]-1H-indol-2-one. This compound has been identified in human blood as reported by (PMID: 31557052 ). 3-[bis(4-methoxyphenyl)methylidene]-1h-indol-2-one is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 3-[Bis(4-methoxyphenyl)methylidene]-1H-indol-2-one 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


  Mrv1652309112122272D          

 27 30  0  0  0  0            999 V2000
    2.8370    3.9911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0919    3.2065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5399    2.5934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7948    1.8088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2428    1.1957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4358    1.3672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1809    2.1518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7329    2.7649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838    0.7541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -0.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -1.3654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712   -0.6979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0768    0.9256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4752    0.3126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2822    0.4841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5371    1.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9851    1.8818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1781    1.7103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3441    1.4402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8961    0.8271    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  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  6  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
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 11 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 10 18  1  0  0  0  0
 18 19  2  0  0  0  0
  9 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 20 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
M  END

HMDB0258731
     RDKit          3D
3-[Bis(4-methoxyphenyl)methylidene]-1H-indol-2-one
 46 49  0  0  0  0  0  0  0  0999 V2000
   -5.7622   -3.3800   -1.2356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8115   -2.6786   -1.9923 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7474   -1.9786   -1.4508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9139   -1.3496   -2.3505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8394   -0.6378   -1.8844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5298   -0.5066   -0.5257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3778    0.2969   -0.0688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3875    1.5924   -0.2840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4851    2.3173   -0.9699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5605    1.8308   -1.4506 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1156    3.6811   -0.9924 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1444    3.8178   -0.3539 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9281    4.9525   -0.1043 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1149    4.8398    0.5578 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5918    3.6435    1.0034 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8256    2.5192    0.7609 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6083    2.5981    0.0831 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7655   -0.4210    0.4497 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9522   -0.5211   -0.3086 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0658   -1.1888    0.1247 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0403   -1.7948    1.3539 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1221   -2.4880    1.8672 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3102   -2.5948    1.1335 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9176   -1.7346    2.1397 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7985   -1.0478    1.6736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3746   -1.1423    0.3532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4702   -1.8681   -0.1312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3181   -4.0626   -1.9401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4919   -2.6077   -0.8492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3644   -3.9964   -0.4331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0952   -1.4080   -3.4325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1860   -0.1572   -2.6274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6726    4.4765   -1.4092 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5574    5.8950   -0.4536 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7022    5.7536    0.7354 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5414    3.6342    1.5204 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1644    1.5831    1.1387 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9603   -0.0335   -1.2840 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9673   -1.2447   -0.4845 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9362   -1.6847    1.2488 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9029   -3.4265    1.6114 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1397   -2.8090    0.0802 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8513   -2.2029    3.1280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0634   -1.0129    2.3114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2295   -1.0991    1.4237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1118   -2.3542    0.5861 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  3
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
  7 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 21 24  1  0
 24 25  2  0
  6 26  1  0
 26 27  2  0
 27  3  1  0
 17  8  1  0
 25 18  1  0
 17 12  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  4 31  1  0
  5 32  1  0
 11 33  1  0
 13 34  1  0
 14 35  1  0
 15 36  1  0
 16 37  1  0
 19 38  1  0
 20 39  1  0
 23 40  1  0
 23 41  1  0
 23 42  1  0
 24 43  1  0
 25 44  1  0
 26 45  1  0
 27 46  1  0
M  END


  Mrv1652309112122272D          

 27 30  0  0  0  0            999 V2000
    2.8370    3.9911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0919    3.2065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5399    2.5934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7948    1.8088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2428    1.1957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4358    1.3672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1809    2.1518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7329    2.7649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838    0.7541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -0.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -1.3654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712   -0.6979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0768    0.9256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4752    0.3126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2822    0.4841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5371    1.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9851    1.8818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1781    1.7103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3441    1.4402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8961    0.8271    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  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  6  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
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 11 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 10 18  1  0  0  0  0
 18 19  2  0  0  0  0
  9 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 20 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0258731

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC=C(C=C1)C(=C1C(=O)NC2=CC=CC=C12)C1=CC=C(OC)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C23H19NO3/c1-26-17-11-7-15(8-12-17)21(16-9-13-18(27-2)14-10-16)22-19-5-3-4-6-20(19)24-23(22)25/h3-14H,1-2H3,(H,24,25)

> <INCHI_KEY>
KUEYYIJXBRWZIB-UHFFFAOYSA-N

> <FORMULA>
C23H19NO3

> <MOLECULAR_WEIGHT>
357.409

> <EXACT_MASS>
357.136493476

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_POLARIZABILITY>
39.13026828917115

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-[bis(4-methoxyphenyl)methylidene]-2,3-dihydro-1H-indol-2-one

> <ALOGPS_LOGP>
4.48

> <JCHEM_LOGP>
4.383086183333333

> <ALOGPS_LOGS>
-5.25

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.204602901060108

> <JCHEM_PKA_STRONGEST_BASIC>
-1.9478305806900393

> <JCHEM_POLAR_SURFACE_AREA>
47.56

> <JCHEM_REFRACTIVITY>
116.21039999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.00e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[bis(4-methoxyphenyl)methylidene]-1H-indol-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0258731
     RDKit          3D
3-[Bis(4-methoxyphenyl)methylidene]-1H-indol-2-one
 46 49  0  0  0  0  0  0  0  0999 V2000
   -5.7622   -3.3800   -1.2356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8115   -2.6786   -1.9923 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7474   -1.9786   -1.4508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9139   -1.3496   -2.3505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8394   -0.6378   -1.8844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5298   -0.5066   -0.5257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3778    0.2969   -0.0688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3875    1.5924   -0.2840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4851    2.3173   -0.9699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5605    1.8308   -1.4506 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1156    3.6811   -0.9924 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1444    3.8178   -0.3539 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9281    4.9525   -0.1043 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1149    4.8398    0.5578 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5918    3.6435    1.0034 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8256    2.5192    0.7609 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6083    2.5981    0.0831 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7655   -0.4210    0.4497 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9522   -0.5211   -0.3086 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0658   -1.1888    0.1247 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0403   -1.7948    1.3539 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1221   -2.4880    1.8672 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3102   -2.5948    1.1335 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9176   -1.7346    2.1397 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7985   -1.0478    1.6736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3746   -1.1423    0.3532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4702   -1.8681   -0.1312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3181   -4.0626   -1.9401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4919   -2.6077   -0.8492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3644   -3.9964   -0.4331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0952   -1.4080   -3.4325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1860   -0.1572   -2.6274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6726    4.4765   -1.4092 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5574    5.8950   -0.4536 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7022    5.7536    0.7354 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5414    3.6342    1.5204 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1644    1.5831    1.1387 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9603   -0.0335   -1.2840 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9673   -1.2447   -0.4845 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9362   -1.6847    1.2488 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9029   -3.4265    1.6114 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1397   -2.8090    0.0802 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8513   -2.2029    3.1280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0634   -1.0129    2.3114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2295   -1.0991    1.4237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1118   -2.3542    0.5861 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  3
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
  7 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 21 24  1  0
 24 25  2  0
  6 26  1  0
 26 27  2  0
 27  3  1  0
 17  8  1  0
 25 18  1  0
 17 12  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  4 31  1  0
  5 32  1  0
 11 33  1  0
 13 34  1  0
 14 35  1  0
 15 36  1  0
 16 37  1  0
 19 38  1  0
 20 39  1  0
 23 40  1  0
 23 41  1  0
 23 42  1  0
 24 43  1  0
 25 44  1  0
 26 45  1  0
 27 46  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       5.296   7.450   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       5.772   5.985   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       4.741   4.841   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.217   3.376   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.187   2.232   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.680   2.552   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.204   4.017   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.235   5.161   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.650   1.408   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.126  -0.057   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.590  -0.533   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.924   0.237   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.258  -0.533   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.258  -2.073   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.924  -2.843   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.590  -2.073   0.000  0.00  0.00           C+0
HETATM   17  N   UNK     0       2.126  -2.549   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0       1.220  -1.303   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -0.320  -1.303   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       0.143   1.728   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.887   0.583   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -2.393   0.904   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.869   2.368   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.839   3.513   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.333   3.192   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -4.376   2.688   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      -5.406   1.544   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    8                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    9                                                  
CONECT    7    6    8                                                       
CONECT    8    7    3                                                       
CONECT    9    6   10   20                                                  
CONECT   10    9   11   18                                                  
CONECT   11   10   12   16                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   11   17                                                  
CONECT   17   16   18                                                       
CONECT   18   17   10   19                                                  
CONECT   19   18                                                            
CONECT   20    9   21   25                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   26                                                  
CONECT   24   23   25                                                       
CONECT   25   24   20                                                       
CONECT   26   23   27                                                       
CONECT   27   26                                                            
MASTER        0    0    0    0    0    0    0    0   27    0   60    0
END

COMPND    HMDB0258731
HETATM    1  C1  UNL     1      -5.762  -3.380  -1.236  1.00  0.00           C  
HETATM    2  O1  UNL     1      -4.811  -2.679  -1.992  1.00  0.00           O  
HETATM    3  C2  UNL     1      -3.747  -1.979  -1.451  1.00  0.00           C  
HETATM    4  C3  UNL     1      -2.914  -1.350  -2.351  1.00  0.00           C  
HETATM    5  C4  UNL     1      -1.839  -0.638  -1.884  1.00  0.00           C  
HETATM    6  C5  UNL     1      -1.530  -0.507  -0.526  1.00  0.00           C  
HETATM    7  C6  UNL     1      -0.378   0.297  -0.069  1.00  0.00           C  
HETATM    8  C7  UNL     1      -0.387   1.592  -0.284  1.00  0.00           C  
HETATM    9  C8  UNL     1      -1.485   2.317  -0.970  1.00  0.00           C  
HETATM   10  O2  UNL     1      -2.561   1.831  -1.451  1.00  0.00           O  
HETATM   11  N1  UNL     1      -1.116   3.681  -0.992  1.00  0.00           N  
HETATM   12  C9  UNL     1       0.144   3.818  -0.354  1.00  0.00           C  
HETATM   13  C10 UNL     1       0.928   4.953  -0.104  1.00  0.00           C  
HETATM   14  C11 UNL     1       2.115   4.840   0.558  1.00  0.00           C  
HETATM   15  C12 UNL     1       2.592   3.644   1.003  1.00  0.00           C  
HETATM   16  C13 UNL     1       1.826   2.519   0.761  1.00  0.00           C  
HETATM   17  C14 UNL     1       0.608   2.598   0.083  1.00  0.00           C  
HETATM   18  C15 UNL     1       0.765  -0.421   0.450  1.00  0.00           C  
HETATM   19  C16 UNL     1       1.952  -0.521  -0.309  1.00  0.00           C  
HETATM   20  C17 UNL     1       3.066  -1.189   0.125  1.00  0.00           C  
HETATM   21  C18 UNL     1       3.040  -1.795   1.354  1.00  0.00           C  
HETATM   22  O3  UNL     1       4.122  -2.488   1.867  1.00  0.00           O  
HETATM   23  C19 UNL     1       5.310  -2.595   1.133  1.00  0.00           C  
HETATM   24  C20 UNL     1       1.918  -1.735   2.140  1.00  0.00           C  
HETATM   25  C21 UNL     1       0.798  -1.048   1.674  1.00  0.00           C  
HETATM   26  C22 UNL     1      -2.375  -1.142   0.353  1.00  0.00           C  
HETATM   27  C23 UNL     1      -3.470  -1.868  -0.131  1.00  0.00           C  
HETATM   28  H1  UNL     1      -6.318  -4.063  -1.940  1.00  0.00           H  
HETATM   29  H2  UNL     1      -6.492  -2.608  -0.849  1.00  0.00           H  
HETATM   30  H3  UNL     1      -5.364  -3.996  -0.433  1.00  0.00           H  
HETATM   31  H4  UNL     1      -3.095  -1.408  -3.432  1.00  0.00           H  
HETATM   32  H5  UNL     1      -1.186  -0.157  -2.627  1.00  0.00           H  
HETATM   33  H6  UNL     1      -1.673   4.476  -1.409  1.00  0.00           H  
HETATM   34  H7  UNL     1       0.557   5.895  -0.454  1.00  0.00           H  
HETATM   35  H8  UNL     1       2.702   5.754   0.735  1.00  0.00           H  
HETATM   36  H9  UNL     1       3.541   3.634   1.520  1.00  0.00           H  
HETATM   37  H10 UNL     1       2.164   1.583   1.139  1.00  0.00           H  
HETATM   38  H11 UNL     1       1.960  -0.033  -1.284  1.00  0.00           H  
HETATM   39  H12 UNL     1       3.967  -1.245  -0.485  1.00  0.00           H  
HETATM   40  H13 UNL     1       5.936  -1.685   1.249  1.00  0.00           H  
HETATM   41  H14 UNL     1       5.903  -3.426   1.611  1.00  0.00           H  
HETATM   42  H15 UNL     1       5.140  -2.809   0.080  1.00  0.00           H  
HETATM   43  H16 UNL     1       1.851  -2.203   3.128  1.00  0.00           H  
HETATM   44  H17 UNL     1      -0.063  -1.013   2.311  1.00  0.00           H  
HETATM   45  H18 UNL     1      -2.229  -1.099   1.424  1.00  0.00           H  
HETATM   46  H19 UNL     1      -4.112  -2.354   0.586  1.00  0.00           H  
CONECT    1    2   28   29   30
CONECT    2    3
CONECT    3    4    4   27
CONECT    4    5   31
CONECT    5    6    6   32
CONECT    6    7   26
CONECT    7    8    8   18
CONECT    8    9   17
CONECT    9   10   10   11
CONECT   11   12   33
CONECT   12   13   13   17
CONECT   13   14   34
CONECT   14   15   15   35
CONECT   15   16   36
CONECT   16   17   17   37
CONECT   18   19   19   25
CONECT   19   20   38
CONECT   20   21   21   39
CONECT   21   22   24
CONECT   22   23
CONECT   23   40   41   42
CONECT   24   25   25   43
CONECT   25   44
CONECT   26   27   27   45
CONECT   27   46
END

HMDB0258731
     RDKit          3D
3-[Bis(4-methoxyphenyl)methylidene]-1H-indol-2-one
 46 49  0  0  0  0  0  0  0  0999 V2000
   -5.7622   -3.3800   -1.2356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8115   -2.6786   -1.9923 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7474   -1.9786   -1.4508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9139   -1.3496   -2.3505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8394   -0.6378   -1.8844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5298   -0.5066   -0.5257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3778    0.2969   -0.0688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3875    1.5924   -0.2840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4851    2.3173   -0.9699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5605    1.8308   -1.4506 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1156    3.6811   -0.9924 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1444    3.8178   -0.3539 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9281    4.9525   -0.1043 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1149    4.8398    0.5578 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5918    3.6435    1.0034 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8256    2.5192    0.7609 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6083    2.5981    0.0831 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7655   -0.4210    0.4497 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9522   -0.5211   -0.3086 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0658   -1.1888    0.1247 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0403   -1.7948    1.3539 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1221   -2.4880    1.8672 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3102   -2.5948    1.1335 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9176   -1.7346    2.1397 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7985   -1.0478    1.6736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3746   -1.1423    0.3532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4702   -1.8681   -0.1312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3181   -4.0626   -1.9401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4919   -2.6077   -0.8492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3644   -3.9964   -0.4331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0952   -1.4080   -3.4325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1860   -0.1572   -2.6274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6726    4.4765   -1.4092 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5574    5.8950   -0.4536 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7022    5.7536    0.7354 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5414    3.6342    1.5204 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1644    1.5831    1.1387 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9603   -0.0335   -1.2840 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9673   -1.2447   -0.4845 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9362   -1.6847    1.2488 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9029   -3.4265    1.6114 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1397   -2.8090    0.0802 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8513   -2.2029    3.1280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0634   -1.0129    2.3114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2295   -1.0991    1.4237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1118   -2.3542    0.5861 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  3
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
  7 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 21 24  1  0
 24 25  2  0
  6 26  1  0
 26 27  2  0
 27  3  1  0
 17  8  1  0
 25 18  1  0
 17 12  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  4 31  1  0
  5 32  1  0
 11 33  1  0
 13 34  1  0
 14 35  1  0
 15 36  1  0
 16 37  1  0
 19 38  1  0
 20 39  1  0
 23 40  1  0
 23 41  1  0
 23 42  1  0
 24 43  1  0
 25 44  1  0
 26 45  1  0
 27 46  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
3-Bis(4-methoxyphenyl)methylene-2-indolinone	HMDB
TAS 301	HMDB

Chemical Formula

C₂₃H₁₉NO₃

Average Molecular Weight

357.409

Monoisotopic Molecular Weight

357.136493476

IUPAC Name

3-[bis(4-methoxyphenyl)methylidene]-2,3-dihydro-1H-indol-2-one

Traditional Name

3-[bis(4-methoxyphenyl)methylidene]-1H-indol-2-one

CAS Registry Number

Not Available

SMILES

COC1=CC=C(C=C1)C(=C1C(=O)NC2=CC=CC=C12)C1=CC=C(OC)C=C1

InChI Identifier

InChI=1S/C23H19NO3/c1-26-17-11-7-15(8-12-17)21(16-9-13-18(27-2)14-10-16)22-19-5-3-4-6-20(19)24-23(22)25/h3-14H,1-2H3,(H,24,25)

InChI Key

KUEYYIJXBRWZIB-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diphenylmethanes. Diphenylmethanes are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Diphenylmethanes

Direct Parent

Diphenylmethanes

Alternative Parents

Substituents

Diphenylmethane
Indole or derivatives
Dihydroindole
Phenoxy compound
Anisole
Methoxybenzene
Phenol ether
Alkyl aryl ether
Carboxamide group
Secondary carboxylic acid amide
Lactam
Carboxylic acid derivative
Azacycle
Organoheterocyclic compound
Ether
Organic nitrogen compound
Organonitrogen compound
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Carbonyl group
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

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	4.48	ALOGPS
logP	4.38	ChemAxon
logS	-5.2	ALOGPS
pKa (Strongest Acidic)	11.2	ChemAxon
pKa (Strongest Basic)	-1.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	47.56 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	116.21 m³·mol⁻¹	ChemAxon
Polarizability	39.13 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M-2H]-	217.573	30932474
DeepCCS	[M+Na]+	192.802	30932474
AllCCS	[M+H]+	187.3	32859911
AllCCS	[M+H-H2O]+	184.1	32859911
AllCCS	[M+NH4]+	190.2	32859911
AllCCS	[M+Na]+	191.1	32859911
AllCCS	[M-H]-	189.5	32859911
AllCCS	[M+Na-2H]-	188.7	32859911
AllCCS	[M+HCOO]-	188.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
3-[Bis(4-methoxyphenyl)methylidene]-1H-indol-2-one	COC1=CC=C(C=C1)C(=C1C(=O)NC2=CC=CC=C12)C1=CC=C(OC)C=C1	4865.6	Standard polar	33892256
3-[Bis(4-methoxyphenyl)methylidene]-1H-indol-2-one	COC1=CC=C(C=C1)C(=C1C(=O)NC2=CC=CC=C12)C1=CC=C(OC)C=C1	3375.7	Standard non polar	33892256
3-[Bis(4-methoxyphenyl)methylidene]-1H-indol-2-one	COC1=CC=C(C=C1)C(=C1C(=O)NC2=CC=CC=C12)C1=CC=C(OC)C=C1	3536.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
3-[Bis(4-methoxyphenyl)methylidene]-1H-indol-2-one,1TMS,isomer #1	COC1=CC=C(C(=C2C(=O)N([Si](C)(C)C)C3=CC=CC=C23)C2=CC=C(OC)C=C2)C=C1	3390.3	Semi standard non polar	33892256
3-[Bis(4-methoxyphenyl)methylidene]-1H-indol-2-one,1TMS,isomer #1	COC1=CC=C(C(=C2C(=O)N([Si](C)(C)C)C3=CC=CC=C23)C2=CC=C(OC)C=C2)C=C1	2819.6	Standard non polar	33892256
3-[Bis(4-methoxyphenyl)methylidene]-1H-indol-2-one,1TMS,isomer #1	COC1=CC=C(C(=C2C(=O)N([Si](C)(C)C)C3=CC=CC=C23)C2=CC=C(OC)C=C2)C=C1	4077.3	Standard polar	33892256
3-[Bis(4-methoxyphenyl)methylidene]-1H-indol-2-one,1TBDMS,isomer #1	COC1=CC=C(C(=C2C(=O)N([Si](C)(C)C(C)(C)C)C3=CC=CC=C23)C2=CC=C(OC)C=C2)C=C1	3639.0	Semi standard non polar	33892256
3-[Bis(4-methoxyphenyl)methylidene]-1H-indol-2-one,1TBDMS,isomer #1	COC1=CC=C(C(=C2C(=O)N([Si](C)(C)C(C)(C)C)C3=CC=CC=C23)C2=CC=C(OC)C=C2)C=C1	2968.6	Standard non polar	33892256
3-[Bis(4-methoxyphenyl)methylidene]-1H-indol-2-one,1TBDMS,isomer #1	COC1=CC=C(C(=C2C(=O)N([Si](C)(C)C(C)(C)C)C3=CC=CC=C23)C2=CC=C(OC)C=C2)C=C1	4085.5	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 3-[Bis(4-methoxyphenyl)methylidene]-1H-indol-2-one GC-MS (Non-derivatized) - 70eV, Positive	splash10-004l-0019000000-a421d51099b554f2de82	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-[Bis(4-methoxyphenyl)methylidene]-1H-indol-2-one 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

8060761

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

9885087

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 3-[Bis(4-methoxyphenyl)methylidene]-1H-indol-2-one (HMDB0258731)

MOL for HMDB0258731 (3-[Bis(4-methoxyphenyl)methylidene]-1H-indol-2-one)

3D MOL for HMDB0258731 (3-[Bis(4-methoxyphenyl)methylidene]-1H-indol-2-one)

3D SDF for HMDB0258731 (3-[Bis(4-methoxyphenyl)methylidene]-1H-indol-2-one)

3D-SDF for HMDB0258731 (3-[Bis(4-methoxyphenyl)methylidene]-1H-indol-2-one)

PDB for HMDB0258731 (3-[Bis(4-methoxyphenyl)methylidene]-1H-indol-2-one)

3D PDB for HMDB0258731 (3-[Bis(4-methoxyphenyl)methylidene]-1H-indol-2-one)

SMILES for HMDB0258731 (3-[Bis(4-methoxyphenyl)methylidene]-1H-indol-2-one)

INCHI for HMDB0258731 (3-[Bis(4-methoxyphenyl)methylidene]-1H-indol-2-one)

Structure for HMDB0258731 (3-[Bis(4-methoxyphenyl)methylidene]-1H-indol-2-one)

3D Structure for HMDB0258731 (3-[Bis(4-methoxyphenyl)methylidene]-1H-indol-2-one)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra