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Showing NP-Card for Indigotin disulfonate sodium (NP0337252)

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Record Information
Version2.0
Created at2024-09-11 10:01:52 UTC
Updated at2024-09-11 10:01:53 UTC
NP-MRD IDNP0337252
Secondary Accession NumbersNone
Natural Product Identification
Common NameIndigotin disulfonate sodium
DescriptionNot Available
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0337252 (Indigotin disulfonate sodium)


  Mrv0541 02241216502D          

 30 31  0  0  0  0            999 V2000
   -0.3703   -1.5677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2890   -1.0728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2890   -0.2466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1143    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1143   -1.3202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6091   -0.6601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4345   -0.7424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7650   -1.4855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2701   -2.1456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4448   -2.0626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3703    0.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3703    1.0728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1135    1.3202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4439    2.0633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2693    2.1456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7642    1.4855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4345    0.7424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6091    0.6601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1135    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2890    1.5685    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9302   -3.7141    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5997   -2.9709    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.4251   -2.6405    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8575   -3.3836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0124    3.7141    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5997    2.9717    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4251    2.6412    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8566    3.3014    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0218   -3.3836    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    3.2606    1.8160    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  3  4  1  0  0  0  0
  3 11  2  0  0  0  0
  4  6  1  0  0  0  0
  5  6  2  0  0  0  0
  5 10  1  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
  9 22  1  0  0  0  0
 11 12  1  0  0  0  0
 11 19  1  0  0  0  0
 12 13  1  0  0  0  0
 12 20  2  0  0  0  0
 13 14  1  0  0  0  0
 13 18  2  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 26  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  2  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
M  CHG  2  29   1  30   1
M  END
Download

3D MOL for NP0337252 (Indigotin disulfonate sodium)

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3D SDF for NP0337252 (Indigotin disulfonate sodium)

  Mrv0541 02241216502D          

 30 31  0  0  0  0            999 V2000
   -0.3703   -1.5677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2890   -1.0728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2890   -0.2466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1143    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1143   -1.3202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6091   -0.6601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4345   -0.7424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7650   -1.4855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2701   -2.1456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4448   -2.0626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3703    0.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3703    1.0728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1135    1.3202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4439    2.0633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2693    2.1456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7642    1.4855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4345    0.7424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6091    0.6601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1135    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2890    1.5685    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9302   -3.7141    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5997   -2.9709    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.4251   -2.6405    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8575   -3.3836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0124    3.7141    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5997    2.9717    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4251    2.6412    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8566    3.3014    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0218   -3.3836    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    3.2606    1.8160    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  3  4  1  0  0  0  0
  3 11  2  0  0  0  0
  4  6  1  0  0  0  0
  5  6  2  0  0  0  0
  5 10  1  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
  9 22  1  0  0  0  0
 11 12  1  0  0  0  0
 11 19  1  0  0  0  0
 12 13  1  0  0  0  0
 12 20  2  0  0  0  0
 13 14  1  0  0  0  0
 13 18  2  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 26  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  2  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
M  CHG  2  29   1  30   1
M  END
> <DATABASE_ID>
NP0337252

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[Na+].[Na+].OS(=O)(=O)C1=CC2=C(N\C(C2=O)=C2\NC3=C(C=C(C=C3)S(O)(=O)=O)C2=O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C16H10N2O8S2.2Na/c19-15-9-5-7(27(21,22)23)1-3-11(9)17-13(15)14-16(20)10-6-8(28(24,25)26)2-4-12(10)18-14;;/h1-6,17-18H,(H,21,22,23)(H,24,25,26);;/q;2*+1/b14-13+;;

> <INCHI_KEY>
KHLVKKOJDHCJMG-QDBORUFSSA-N

> <FORMULA>
C16H10N2Na2O8S2

> <MOLECULAR_WEIGHT>
468.369

> <EXACT_MASS>
467.967396036

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
39.6966762810817

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
disodium 3-oxo-2-[(2E)-3-oxo-5-sulfo-2,3-dihydro-1H-indol-2-ylidene]-2,3-dihydro-1H-indole-5-sulfonic acid

> <JCHEM_LOGP>
1.0141740006666669

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
-2.149454650268563

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.8254973064029025

> <JCHEM_PKA_STRONGEST_BASIC>
-7.661388393713553

> <JCHEM_POLAR_SURFACE_AREA>
166.93999999999997

> <JCHEM_REFRACTIVITY>
101.28599999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
disodium 3-oxo-2-[(2E)-3-oxo-5-sulfo-1H-indol-2-ylidene]-1H-indole-5-sulfonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0337252 (Indigotin disulfonate sodium)
Download
PDB for NP0337252 (Indigotin disulfonate sodium)
HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  O   UNK     0      -0.691  -2.926   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       0.539  -2.003   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.539  -0.460   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0       2.080   0.000   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0       2.080  -2.464   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.004  -1.232   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.544  -1.386   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.161  -2.773   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.238  -4.005   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.697  -3.850   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.691   0.462   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.691   2.003   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.079   2.464   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.695   3.851   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -4.236   4.005   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -5.160   2.773   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -4.544   1.386   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -3.004   1.232   0.000  0.00  0.00           C+0
HETATM   19  N   UNK     0      -2.079   0.000   0.000  0.00  0.00           N+0
HETATM   20  O   UNK     0       0.539   2.928   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       5.470  -6.933   0.000  0.00  0.00           O+0
HETATM   22  S   UNK     0       4.853  -5.546   0.000  0.00  0.00           S+0
HETATM   23  O   UNK     0       6.394  -4.929   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       3.467  -6.316   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      -5.623   6.933   0.000  0.00  0.00           O+0
HETATM   26  S   UNK     0      -4.853   5.547   0.000  0.00  0.00           S+0
HETATM   27  O   UNK     0      -6.394   4.930   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      -3.466   6.163   0.000  0.00  0.00           O+0
HETATM   29 Na   UNK     0      -3.774  -6.316   0.000  0.00  0.00          Na+1
HETATM   30 Na   UNK     0       6.086   3.390   0.000  0.00  0.00          Na+1
CONECT    1    2                                                            
CONECT    2    1    3    5                                                  
CONECT    3    2    4   11                                                  
CONECT    4    3    6                                                       
CONECT    5    2    6   10                                                  
CONECT    6    4    5    7                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   22                                                  
CONECT   10    5    9                                                       
CONECT   11    3   12   19                                                  
CONECT   12   11   13   20                                                  
CONECT   13   12   14   18                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   26                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   13   17   19                                                  
CONECT   19   11   18                                                       
CONECT   20   12                                                            
CONECT   21   22                                                            
CONECT   22    9   21   23   24                                             
CONECT   23   22                                                            
CONECT   24   22                                                            
CONECT   25   26                                                            
CONECT   26   15   25   27   28                                             
CONECT   27   26                                                            
CONECT   28   26                                                            
MASTER        0    0    0    0    0    0    0    0   30    0   62    0
END

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3D PDB for NP0337252 (Indigotin disulfonate sodium)
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SMILES for NP0337252 (Indigotin disulfonate sodium)
[Na+].[Na+].OS(=O)(=O)C1=CC2=C(N\C(C2=O)=C2\NC3=C(C=C(C=C3)S(O)(=O)=O)C2=O)C=C1
Download
INCHI for NP0337252 (Indigotin disulfonate sodium)
InChI=1S/C16H10N2O8S2.2Na/c19-15-9-5-7(27(21,22)23)1-3-11(9)17-13(15)14-16(20)10-6-8(28(24,25)26)2-4-12(10)18-14;;/h1-6,17-18H,(H,21,22,23)(H,24,25,26);;/q;2*+1/b14-13+;;
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View in JSmol
Synonyms
ValueSource
Indigotin disulfonic acid sodiumGenerator
Indigotin disulphonate sodiumGenerator
Indigotin disulphonic acid sodiumGenerator
Chemical FormulaC16H10N2Na2O8S2
Average Mass468.3690 Da
Monoisotopic Mass467.96740 Da
IUPAC Namedisodium 3-oxo-2-[(2E)-3-oxo-5-sulfo-2,3-dihydro-1H-indol-2-ylidene]-2,3-dihydro-1H-indole-5-sulfonic acid
Traditional Namedisodium 3-oxo-2-[(2E)-3-oxo-5-sulfo-1H-indol-2-ylidene]-1H-indole-5-sulfonic acid
CAS Registry NumberNot Available
SMILES
[Na+].[Na+].OS(=O)(=O)C1=CC2=C(N\C(C2=O)=C2\NC3=C(C=C(C=C3)S(O)(=O)=O)C2=O)C=C1
InChI Identifier
InChI=1S/C16H10N2O8S2.2Na/c19-15-9-5-7(27(21,22)23)1-3-11(9)17-13(15)14-16(20)10-6-8(28(24,25)26)2-4-12(10)18-14;;/h1-6,17-18H,(H,21,22,23)(H,24,25,26);;/q;2*+1/b14-13+;;
InChI KeyKHLVKKOJDHCJMG-QDBORUFSSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
Description Belongs to the class of organic compounds known as indolines. Indolines are compounds containing an indole moiety, which consists of pyrrolidine ring fused to benzene  to form 2,3-dihydroindole.
KingdomOrganic compounds  
Super ClassOrganoheterocyclic compounds  
ClassIndoles and derivatives  
Sub ClassIndolines  
Direct ParentIndolines  
Alternative Parents
Substituents
  • 1-sulfo,2-unsubstituted aromatic compound
    • 

  • Dihydroindole
    • 

  • Arylsulfonic acid or derivatives
    • 

  • Aryl ketone
    • 

  • Secondary aliphatic/aromatic amine
    • 

  • Benzenoid
    • 

  • Vinylogous amide
    • 

  • Sulfonyl
    • 

  • Organosulfonic acid
    • 

  • Organosulfonic acid or derivatives
    • 

  • Organic sulfonic acid or derivatives
    • 

  • Ketone
    • 

  • Azacycle
    • 

  • Organic alkali metal salt
    • 

  • Secondary amine
    • 

  • Enamine
    • 

  • Organic nitrogen compound
    • 

  • Organic oxygen compound
    • 

  • Organopnictogen compound
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Organic salt
    • 

  • Organosulfur compound
    • 

  • Organooxygen compound
    • 

  • Organonitrogen compound
    • 

  • Amine
    • 

  • Organic cation
    • 

  • 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
logP1.01ChemAxon
pKa (Strongest Acidic)-2.8ChemAxon
pKa (Strongest Basic)-7.7ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count10ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area166.94 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity101.29 m³·mol⁻¹ChemAxon
Polarizability39.7 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB011141  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound5282429  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available