Np mrd loader

Showing NP-Card for 3'-{3'-oxo-1'h-[2,2'-biindolyliden]-3-yl}-1'h-[2,2'-biindol]-3-one (NP0179229)

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Record Information
Version2.0
Created at2022-09-03 17:22:43 UTC
Updated at2022-09-03 17:22:44 UTC
NP-MRD IDNP0179229
Secondary Accession NumbersNone
Natural Product Identification
Common Name3'-{3'-oxo-1'h-[2,2'-biindolyliden]-3-yl}-1'h-[2,2'-biindol]-3-one
Description3'-{3'-Oxo-1',3'-dihydro-[2,2'-biindolylidene]-3-yl}-1'H,3H-[2,2'-biindole]-3-one belongs to the class of organic compounds known as indoles. Indoles are compounds containing an indole moiety, which consists of pyrrole ring fused to benzene to form 2,3-benzopyrrole. 3'-{3'-oxo-1'h-[2,2'-biindolyliden]-3-yl}-1'h-[2,2'-biindol]-3-one is found in Isatis tinctoria. 3'-{3'-Oxo-1',3'-dihydro-[2,2'-biindolylidene]-3-yl}-1'H,3H-[2,2'-biindole]-3-one is a very strong basic compound (based on its pKa).
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0179229 (3'-{3'-oxo-1'h-[2,2'-biindolyliden]-3-yl}-1'h-[2,2'-biindol]-3-one)


  Mrv1533004171510402D          

 38 45  0  0  0  0            999 V2000
    0.9325   -6.4734    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1874   -5.6887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7025   -5.0213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1225   -5.0213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6074   -5.6887    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3920   -5.4338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1065   -5.8463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8210   -5.4338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8210   -4.6088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1065   -4.1963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3920   -4.6088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6074   -4.3539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3525   -3.5692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8374   -2.9018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3525   -2.2344    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4321   -2.4893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1466   -2.0768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8611   -2.4893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8611   -3.3143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1466   -3.7268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4321   -3.3143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6624   -2.9018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1473   -3.5692    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9320   -3.3143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6464   -3.7268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3609   -3.3143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3609   -2.4893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6464   -2.0768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9320   -2.4893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1473   -2.2344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8924   -1.4497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1874   -4.3539    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9720   -4.6088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6865   -4.1963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4010   -4.6088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4010   -5.4338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6865   -5.8463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9720   -5.4338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  3  2  1  4  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  2  0  0  0  0
 10 11  1  0  0  0  0
  6 11  1  0  0  0  0
 11 12  2  0  0  0  0
  4 12  1  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  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 13 21  1  0  0  0  0
 16 21  1  0  0  0  0
 14 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 24 29  1  0  0  0  0
 29 30  1  0  0  0  0
 22 30  1  0  0  0  0
 30 31  2  0  0  0  0
  3 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
  2 38  1  0  0  0  0
 33 38  1  0  0  0  0
M  END
Download

3D MOL for NP0179229 (3'-{3'-oxo-1'h-[2,2'-biindolyliden]-3-yl}-1'h-[2,2'-biindol]-3-one)

Download
3D SDF for NP0179229 (3'-{3'-oxo-1'h-[2,2'-biindolyliden]-3-yl}-1'h-[2,2'-biindol]-3-one)

  Mrv1533004171510402D          

 38 45  0  0  0  0            999 V2000
    0.9325   -6.4734    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1874   -5.6887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7025   -5.0213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1225   -5.0213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6074   -5.6887    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3920   -5.4338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1065   -5.8463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8210   -5.4338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8210   -4.6088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1065   -4.1963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3920   -4.6088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6074   -4.3539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3525   -3.5692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8374   -2.9018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3525   -2.2344    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4321   -2.4893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1466   -2.0768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8611   -2.4893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8611   -3.3143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1466   -3.7268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4321   -3.3143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6624   -2.9018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1473   -3.5692    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9320   -3.3143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6464   -3.7268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3609   -3.3143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3609   -2.4893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6464   -2.0768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9320   -2.4893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1473   -2.2344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8924   -1.4497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1874   -4.3539    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9720   -4.6088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6865   -4.1963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4010   -4.6088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4010   -5.4338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6865   -5.8463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9720   -5.4338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  3  2  1  4  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  2  0  0  0  0
 10 11  1  0  0  0  0
  6 11  1  0  0  0  0
 11 12  2  0  0  0  0
  4 12  1  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  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 13 21  1  0  0  0  0
 16 21  1  0  0  0  0
 14 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 24 29  1  0  0  0  0
 29 30  1  0  0  0  0
 22 30  1  0  0  0  0
 30 31  2  0  0  0  0
  3 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
  2 38  1  0  0  0  0
 33 38  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0179229

> <DATABASE_NAME>
NP-MRD

> <SMILES>
O=C1C(NC2=CC=CC=C12)=C1N=C2C=CC=CC2=C1C1=C(NC2=CC=CC=C12)C1=NC2=CC=CC=C2C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C32H18N4O2/c37-31-19-11-3-7-15-23(19)35-29(31)27-25(17-9-1-5-13-21(17)33-27)26-18-10-2-6-14-22(18)34-28(26)30-32(38)20-12-4-8-16-24(20)36-30/h1-16,33,36H

> <INCHI_KEY>
LZGZSWNCEMPXSX-UHFFFAOYSA-N

> <FORMULA>
C32H18N4O2

> <MOLECULAR_WEIGHT>
490.522

> <EXACT_MASS>
490.142975836

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_POLARIZABILITY>
52.42511408182068

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{3-[2-(3-oxo-2,3-dihydro-1H-indol-2-ylidene)-2H-indol-3-yl]-1H-indol-2-yl}-3H-indol-3-one

> <ALOGPS_LOGP>
5.47

> <JCHEM_LOGP>
5.4238190390000005

> <ALOGPS_LOGS>
-5.34

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.946399880168343

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.6872605994557994

> <JCHEM_PKA_STRONGEST_BASIC>
9.407720649028805

> <JCHEM_POLAR_SURFACE_AREA>
86.68

> <JCHEM_REFRACTIVITY>
154.81459999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.24e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{3-[2-(3-oxo-1H-indol-2-ylidene)indol-3-yl]-1H-indol-2-yl}indol-3-one

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0179229 (3'-{3'-oxo-1'h-[2,2'-biindolyliden]-3-yl}-1'h-[2,2'-biindol]-3-one)
Download
PDB for NP0179229 (3'-{3'-oxo-1'h-[2,2'-biindolyliden]-3-yl}-1'h-[2,2'-biindol]-3-one)
HEADER    PROTEIN                                 17-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-APR-15         0                                  
HETATM    1  O   UNK     0       1.741 -12.084   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       2.217 -10.619   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.311  -9.373   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.229  -9.373   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0      -1.134 -10.619   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0      -2.598 -10.143   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.932 -10.913   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -5.266 -10.143   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -5.266  -8.603   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.932  -7.833   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.598  -8.603   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.134  -8.127   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.658  -6.663   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.563  -5.417   0.000  0.00  0.00           C+0
HETATM   15  N   UNK     0      -0.658  -4.171   0.000  0.00  0.00           N+0
HETATM   16  C   UNK     0       0.807  -4.647   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.140  -3.877   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.474  -4.647   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.474  -6.187   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.140  -6.957   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.807  -6.187   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -3.103  -5.417   0.000  0.00  0.00           C+0
HETATM   23  N   UNK     0      -4.008  -6.663   0.000  0.00  0.00           N+0
HETATM   24  C   UNK     0      -5.473  -6.187   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -6.807  -6.957   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -8.140  -6.187   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -8.140  -4.647   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -6.807  -3.877   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -5.473  -4.647   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -4.008  -4.171   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      -3.532  -2.706   0.000  0.00  0.00           O+0
HETATM   32  N   UNK     0       2.217  -8.127   0.000  0.00  0.00           N+0
HETATM   33  C   UNK     0       3.681  -8.603   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       5.015  -7.833   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       6.349  -8.603   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       6.349 -10.143   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       5.015 -10.913   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       3.681 -10.143   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   38                                                  
CONECT    3    2    4   32                                                  
CONECT    4    3    5   12                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   11                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10    6   12                                                  
CONECT   12   11    4   13                                                  
CONECT   13   12   14   21                                                  
CONECT   14   13   15   22                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   21                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   13   16                                                  
CONECT   22   14   23   30                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   29                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   24   30                                                  
CONECT   30   29   22   31                                                  
CONECT   31   30                                                            
CONECT   32    3   33                                                       
CONECT   33   32   34   38                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37    2   33                                                  
MASTER        0    0    0    0    0    0    0    0   38    0   90    0
END

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3D PDB for NP0179229 (3'-{3'-oxo-1'h-[2,2'-biindolyliden]-3-yl}-1'h-[2,2'-biindol]-3-one)
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SMILES for NP0179229 (3'-{3'-oxo-1'h-[2,2'-biindolyliden]-3-yl}-1'h-[2,2'-biindol]-3-one)
O=C1C(NC2=CC=CC=C12)=C1N=C2C=CC=CC2=C1C1=C(NC2=CC=CC=C12)C1=NC2=CC=CC=C2C1=O
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INCHI for NP0179229 (3'-{3'-oxo-1'h-[2,2'-biindolyliden]-3-yl}-1'h-[2,2'-biindol]-3-one)
InChI=1S/C32H18N4O2/c37-31-19-11-3-7-15-23(19)35-29(31)27-25(17-9-1-5-13-21(17)33-27)26-18-10-2-6-14-22(18)34-28(26)30-32(38)20-12-4-8-16-24(20)36-30/h1-16,33,36H
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SynonymsNot Available
Chemical FormulaC32H18N4O2
Average Mass490.5220 Da
Monoisotopic Mass490.14298 Da
IUPAC Name2-{3-[2-(3-oxo-2,3-dihydro-1H-indol-2-ylidene)-2H-indol-3-yl]-1H-indol-2-yl}-3H-indol-3-one
Traditional Name2-{3-[2-(3-oxo-1H-indol-2-ylidene)indol-3-yl]-1H-indol-2-yl}indol-3-one
CAS Registry NumberNot Available
SMILES
O=C1C(NC2=CC=CC=C12)=C1N=C2C=CC=CC2=C1C1=C(NC2=CC=CC=C12)C1=NC2=CC=CC=C2C1=O
InChI Identifier
InChI=1S/C32H18N4O2/c37-31-19-11-3-7-15-23(19)35-29(31)27-25(17-9-1-5-13-21(17)33-27)26-18-10-2-6-14-22(18)34-28(26)30-32(38)20-12-4-8-16-24(20)36-30/h1-16,33,36H
InChI KeyLZGZSWNCEMPXSX-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Isatis tinctoriaLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as indoles. Indoles are compounds containing an indole moiety, which consists of pyrrole ring fused to benzene  to form 2,3-benzopyrrole.
KingdomOrganic compounds  
Super ClassOrganoheterocyclic compounds  
ClassIndoles and derivatives  
Sub ClassIndoles  
Direct ParentIndoles  
Alternative Parents
Substituents
  • Indole
    • 

  • Dihydroindole
    • 

  • Aryl ketone
    • 

  • Secondary aliphatic/aromatic amine
    • 

  • Substituted pyrrole
    • 

  • Benzenoid
    • 

  • Pyrrole
    • 

  • Heteroaromatic compound
    • 

  • Vinylogous amide
    • 

  • Ketimine
    • 

  • Ketone
    • 

  • Azacycle
    • 

  • Secondary amine
    • 

  • Enamine
    • 

  • Propargyl-type 1,3-dipolar organic compound
    • 

  • Organic 1,3-dipolar compound
    • 

  • Hydrocarbon derivative
    • 

  • Organic oxide
    • 

  • Organopnictogen compound
    • 

  • Organooxygen compound
    • 

  • Organonitrogen compound
    • 

  • Amine
    • 

  • Organic oxygen compound
    • 

  • Organic nitrogen compound
    • 

  • Imine
    • 

  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP5.47ALOGPS
logP5.42ChemAxon
logS-5.3ALOGPS
pKa (Strongest Acidic)3.69ChemAxon
pKa (Strongest Basic)9.41ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area86.68 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity154.81 m³·mol⁻¹ChemAxon
Polarizability52.43 ųChemAxon
Number of Rings8ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]