NP-MRD: Showing NP-Card for (2e)-3-(3-hydroxy-4-methoxyphenyl)-n-[2-(1h-indol-3-yl)ethyl]prop-2-enimidic acid (NP0234659)

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Record Information

Version

1.0

Created at

2022-09-06 16:49:43 UTC

Updated at

2022-09-06 16:49:44 UTC

NP-MRD ID

NP0234659

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2e)-3-(3-hydroxy-4-methoxyphenyl)-n-[2-(1h-indol-3-yl)ethyl]prop-2-enimidic acid

Description

SCHEMBL16414740 belongs to the class of organic compounds known as methoxyphenols. Methoxyphenols are compounds containing a methoxy group attached to the benzene ring of a phenol moiety. Based on a literature review very few articles have been published on SCHEMBL16414740.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309062218492D          

 25 27  0  0  0  0            999 V2000
   -2.5147   -7.9854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0668   -7.3723    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8118   -6.5877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3639   -5.9746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1089   -5.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3020   -5.0184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0470   -4.2338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2400   -4.0623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9851   -3.2777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5371   -2.6646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1781   -3.1062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0768   -2.3215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838   -2.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -1.3654    0.0000 C   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
    1.1387   -0.0305    0.0000 N   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
   -1.7499   -5.6315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0049   -6.4162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4528   -7.0293    0.0000 O   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
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 11 12  1  4  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 14 22  1  0  0  0  0
 17 22  1  0  0  0  0
  6 23  1  0  0  0  0
 23 24  2  0  0  0  0
  3 24  1  0  0  0  0
 24 25  1  0  0  0  0
M  END

     RDKit          3D

 45 47  0  0  0  0  0  0  0  0999 V2000
   -8.1645    0.4690    0.0493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3394   -0.6630   -0.0843 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9615   -0.4913    0.0526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3966    0.7394    0.3082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0330    0.8750    0.4392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1736   -0.1731    0.3273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7170   -0.0784    0.4764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0548    1.0088    0.7521 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3768    1.1812    0.9158 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7651    2.5605    1.2254 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3223    0.4295    0.8519 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7246   -0.8641    0.6311 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2883   -0.9415   -0.8133 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4309   -0.0139   -0.9023 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4796    1.2371   -1.4725 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7142    1.7558   -1.3347 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4743    0.8541   -0.6783 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8053    0.8824   -0.2833 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3298   -0.2049    0.3847 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5613   -1.3039    0.6617 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2418   -1.3319    0.2704 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7004   -0.2567   -0.3973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7439   -1.4253    0.0664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1067   -1.5799   -0.0674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6721   -2.8201   -0.3254 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8633    1.2357   -0.7208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2372    0.2292    0.0061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9256    0.9299    1.0282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0837    1.5846    0.3982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6499    1.8592    0.6381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1061   -0.9841    0.3480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6849    1.9089    0.8742 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1614    3.0556    1.8493 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5977   -1.1384    1.3267 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9759   -1.6720    0.7134 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4964   -0.5684   -1.4607 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5901   -1.9614   -1.0690 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6406    1.7324   -1.9644 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0334    2.6744   -1.6681 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4258    1.7435   -0.4980 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3601   -0.1918    0.6935 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0118   -2.1405    1.1916 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6267   -2.1901    0.4841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1361   -2.3114   -0.0365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0853   -3.6404   -0.4198 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
  8  9  1  0
  9 10  1  0
  9 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
  6 23  1  0
 23 24  2  0
 24 25  1  0
 24  3  1  0
 22 14  1  0
 22 17  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  4 29  1  0
  5 30  1  0
  7 31  1  0
  8 32  1  0
 10 33  1  0
 12 34  1  0
 12 35  1  0
 13 36  1  0
 13 37  1  0
 15 38  1  0
 16 39  1  0
 18 40  1  0
 19 41  1  0
 20 42  1  0
 21 43  1  0
 23 44  1  0
 25 45  1  0
M  END


  Mrv1652309062218492D          

 25 27  0  0  0  0            999 V2000
   -2.5147   -7.9854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0668   -7.3723    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8118   -6.5877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3639   -5.9746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1089   -5.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3020   -5.0184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0470   -4.2338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2400   -4.0623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9851   -3.2777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5371   -2.6646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1781   -3.1062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0768   -2.3215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838   -2.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -1.3654    0.0000 C   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
    1.1387   -0.0305    0.0000 N   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
   -1.7499   -5.6315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0049   -6.4162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4528   -7.0293    0.0000 O   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
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 11 12  1  4  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 14 22  1  0  0  0  0
 17 22  1  0  0  0  0
  6 23  1  0  0  0  0
 23 24  2  0  0  0  0
  3 24  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0234659

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC=C(\C=C\C(O)=NCCC2=CNC3=CC=CC=C23)C=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C20H20N2O3/c1-25-19-8-6-14(12-18(19)23)7-9-20(24)21-11-10-15-13-22-17-5-3-2-4-16(15)17/h2-9,12-13,22-23H,10-11H2,1H3,(H,21,24)/b9-7+

> <INCHI_KEY>
FBNLGKVTXROPJD-VQHVLOKHSA-N

> <FORMULA>
C20H20N2O3

> <MOLECULAR_WEIGHT>
336.391

> <EXACT_MASS>
336.147392512

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_POLARIZABILITY>
37.71039637371836

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2E)-3-(3-hydroxy-4-methoxyphenyl)-N-[2-(1H-indol-3-yl)ethyl]prop-2-enimidic acid

> <JCHEM_LOGP>
3.4331360128988466

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.852752832293797

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.686265541555614

> <JCHEM_PKA_STRONGEST_BASIC>
6.673237768642269

> <JCHEM_POLAR_SURFACE_AREA>
77.84

> <JCHEM_REFRACTIVITY>
99.19870000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(2E)-3-(3-hydroxy-4-methoxyphenyl)-N-[2-(1H-indol-3-yl)ethyl]prop-2-enimidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-SEP-22         0                                  
HETATM    1  C   UNK     0      -4.694 -14.906   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -5.725 -13.762   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -5.249 -12.297   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -6.279 -11.153   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -5.803  -9.688   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.297  -9.368   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.821  -7.903   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.315  -7.583   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.839  -6.118   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -2.869  -4.974   0.000  0.00  0.00           O+0
HETATM   11  N   UNK     0      -0.333  -5.798   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0       0.143  -4.334   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.650  -4.013   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.126  -2.549   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.220  -1.303   0.000  0.00  0.00           C+0
HETATM   16  N   UNK     0       2.126  -0.057   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0       3.590  -0.533   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.924   0.237   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.258  -0.533   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.258  -2.073   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.924  -2.843   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.590  -2.073   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -3.267 -10.512   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -3.742 -11.977   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -2.712 -13.121   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   24                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   23                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   22                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   22                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   14   17                                                  
CONECT   23    6   24                                                       
CONECT   24   23    3   25                                                  
CONECT   25   24                                                            
MASTER        0    0    0    0    0    0    0    0   25    0   54    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₀H₂₀N₂O₃

Average Mass

336.3910 Da

Monoisotopic Mass

336.14739 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

COC1=CC=C(\C=C\C(O)=NCCC2=CNC3=CC=CC=C23)C=C1O

InChI Identifier

InChI=1S/C20H20N2O3/c1-25-19-8-6-14(12-18(19)23)7-9-20(24)21-11-10-15-13-22-17-5-3-2-4-16(15)17/h2-9,12-13,22-23H,10-11H2,1H3,(H,21,24)/b9-7+

InChI Key

FBNLGKVTXROPJD-VQHVLOKHSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as methoxyphenols. Methoxyphenols are compounds containing a methoxy group attached to the benzene ring of a phenol moiety.

Kingdom

Super Class

Class

Sub Class

Direct Parent

Alternative Parents

Substituents

Methoxyphenol
3-alkylindole
Indole
Indole or derivatives
Phenoxy compound
Anisole
Phenol ether
Methoxybenzene
Styrene
Alkyl aryl ether
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Monocyclic benzene moiety
Substituted pyrrole
Pyrrole
Heteroaromatic compound
Organoheterocyclic compound
Azacycle
Ether
Carboximidic acid derivative
Carboximidic acid
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Organic oxygen compound
Organooxygen compound
Organonitrogen compound
Hydrocarbon derivative
Organopnictogen compound
Organic nitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental 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

Predicted Properties

Property	Value	Source

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB 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

117833330

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (2e)-3-(3-hydroxy-4-methoxyphenyl)-n-[2-(1h-indol-3-yl)ethyl]prop-2-enimidic acid (NP0234659)

MOL for NP0234659 ((2e)-3-(3-hydroxy-4-methoxyphenyl)-n-[2-(1h-indol-3-yl)ethyl]prop-2-enimidic acid)

3D MOL for NP0234659 ((2e)-3-(3-hydroxy-4-methoxyphenyl)-n-[2-(1h-indol-3-yl)ethyl]prop-2-enimidic acid)

3D SDF for NP0234659 ((2e)-3-(3-hydroxy-4-methoxyphenyl)-n-[2-(1h-indol-3-yl)ethyl]prop-2-enimidic acid)

3D-SDF for NP0234659 ((2e)-3-(3-hydroxy-4-methoxyphenyl)-n-[2-(1h-indol-3-yl)ethyl]prop-2-enimidic acid)

PDB for NP0234659 ((2e)-3-(3-hydroxy-4-methoxyphenyl)-n-[2-(1h-indol-3-yl)ethyl]prop-2-enimidic acid)

3D PDB for NP0234659 ((2e)-3-(3-hydroxy-4-methoxyphenyl)-n-[2-(1h-indol-3-yl)ethyl]prop-2-enimidic acid)

SMILES for NP0234659 ((2e)-3-(3-hydroxy-4-methoxyphenyl)-n-[2-(1h-indol-3-yl)ethyl]prop-2-enimidic acid)

INCHI for NP0234659 ((2e)-3-(3-hydroxy-4-methoxyphenyl)-n-[2-(1h-indol-3-yl)ethyl]prop-2-enimidic acid)

Structure for NP0234659 ((2e)-3-(3-hydroxy-4-methoxyphenyl)-n-[2-(1h-indol-3-yl)ethyl]prop-2-enimidic acid)

3D Structure for NP0234659 ((2e)-3-(3-hydroxy-4-methoxyphenyl)-n-[2-(1h-indol-3-yl)ethyl]prop-2-enimidic acid)