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Showing NP-Card for Methyl 2,3-dihydro-3,5-dihydroxy-2-oxo-3-indoleacetic acid (NP0335323)

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Record Information
Version2.0
Created at2024-09-11 01:04:54 UTC
Updated at2024-09-11 01:04:55 UTC
NP-MRD IDNP0335323
Secondary Accession NumbersNone
Natural Product Identification
Common NameMethyl 2,3-dihydro-3,5-dihydroxy-2-oxo-3-indoleacetic acid
Description Based on a literature review very few articles have been published on Methyl 2,3-dihydro-3,5-dihydroxy-2-oxo-3-indoleacetic acid.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0335323 (Methyl 2,3-dihydro-3,5-dihydroxy-2-oxo-3-indoleacetic acid)


  Mrv2104 05262303372D          

 17 18  0  0  0  0            999 V2000
   -2.1832   -1.0916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3742   -1.3339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8083   -0.7680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9701    0.0410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6978    0.2826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3450   -0.2826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2124   -2.1429    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0805    1.3339    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4049    0.6867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2423    0.2020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9701    0.3639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3750    1.0916    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5367   -0.2826    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3450   -0.1208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8083    2.1429    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9701    1.3339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6978    1.0916    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  2  3  2  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  5 17  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 16  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
M  END
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3D MOL for NP0335323 (Methyl 2,3-dihydro-3,5-dihydroxy-2-oxo-3-indoleacetic acid)

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3D SDF for NP0335323 (Methyl 2,3-dihydro-3,5-dihydroxy-2-oxo-3-indoleacetic acid)

  Mrv2104 05262303372D          

 17 18  0  0  0  0            999 V2000
   -2.1832   -1.0916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3742   -1.3339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8083   -0.7680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9701    0.0410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6978    0.2826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3450   -0.2826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2124   -2.1429    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0805    1.3339    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4049    0.6867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2423    0.2020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9701    0.3639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3750    1.0916    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5367   -0.2826    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3450   -0.1208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8083    2.1429    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9701    1.3339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6978    1.0916    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  2  3  2  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  5 17  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 16  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0335323

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)CC1(O)C(=O)NC2=C1C=C(O)C=C2

> <INCHI_IDENTIFIER>
InChI=1/C11H11NO5/c1-17-9(14)5-11(16)7-4-6(13)2-3-8(7)12-10(11)15/h2-4,13,16H,5H2,1H3,(H,12,15)

> <INCHI_KEY>
YPPHXVJCTQPTBV-UHFFFAOYNA-N

> <FORMULA>
C11H11NO5

> <MOLECULAR_WEIGHT>
237.211

> <EXACT_MASS>
237.063722458

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_POLARIZABILITY>
22.51648244152232

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl 2-(3,5-dihydroxy-2-oxo-2,3-dihydro-1H-indol-3-yl)acetate

> <JCHEM_LOGP>
-0.009825563333333596

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.702955225107095

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.253427448684828

> <JCHEM_PKA_STRONGEST_BASIC>
-4.293344908590367

> <JCHEM_POLAR_SURFACE_AREA>
95.86000000000001

> <JCHEM_REFRACTIVITY>
58.421800000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
methyl 2-(3,5-dihydroxy-2-oxo-1H-indol-3-yl)acetate

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0335323 (Methyl 2,3-dihydro-3,5-dihydroxy-2-oxo-3-indoleacetic acid)
Download
PDB for NP0335323 (Methyl 2,3-dihydro-3,5-dihydroxy-2-oxo-3-indoleacetic acid)
HEADER    PROTEIN                                 26-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-MAY-23         0                                  
HETATM    1  C   UNK     0      -4.075  -2.038   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.565  -2.490   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.509  -1.434   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.811   0.077   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.169   0.528   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.377  -0.528   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -2.263  -4.000   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0       0.150   2.490   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -0.756   1.282   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.452   0.377   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.811   0.679   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       2.567   2.038   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       2.869  -0.528   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       4.377  -0.225   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -1.509   4.000   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      -1.811   2.490   0.000  0.00  0.00           C+0
HETATM   17  N   UNK     0      -3.169   2.038   0.000  0.00  0.00           N+0
CONECT    1    2    6                                                       
CONECT    2    1    3    7                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    9                                                  
CONECT    5    4    6   17                                                  
CONECT    6    1    5                                                       
CONECT    7    2                                                            
CONECT    8    9                                                            
CONECT    9    4    8   10   16                                             
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13                                                            
CONECT   15   16                                                            
CONECT   16    9   15   17                                                  
CONECT   17    5   16                                                       
MASTER        0    0    0    0    0    0    0    0   17    0   36    0
END

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3D PDB for NP0335323 (Methyl 2,3-dihydro-3,5-dihydroxy-2-oxo-3-indoleacetic acid)
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SMILES for NP0335323 (Methyl 2,3-dihydro-3,5-dihydroxy-2-oxo-3-indoleacetic acid)
COC(=O)CC1(O)C(=O)NC2=C1C=C(O)C=C2
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INCHI for NP0335323 (Methyl 2,3-dihydro-3,5-dihydroxy-2-oxo-3-indoleacetic acid)
InChI=1/C11H11NO5/c1-17-9(14)5-11(16)7-4-6(13)2-3-8(7)12-10(11)15/h2-4,13,16H,5H2,1H3,(H,12,15)
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View in JSmol
Synonyms
ValueSource
Methyl 2,3-dihydro-3,5-dihydroxy-2-oxo-3-indoleacetateGenerator
Chemical FormulaC11H11NO5
Average Mass237.2110 Da
Monoisotopic Mass237.06372 Da
IUPAC Namemethyl 2-(3,5-dihydroxy-2-oxo-2,3-dihydro-1H-indol-3-yl)acetate
Traditional Namemethyl 2-(3,5-dihydroxy-2-oxo-1H-indol-3-yl)acetate
CAS Registry NumberNot Available
SMILES
COC(=O)CC1(O)C(=O)NC2=C1C=C(O)C=C2
InChI Identifier
InChI=1/C11H11NO5/c1-17-9(14)5-11(16)7-4-6(13)2-3-8(7)12-10(11)15/h2-4,13,16H,5H2,1H3,(H,12,15)
InChI KeyYPPHXVJCTQPTBV-UHFFFAOYNA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
ClassificationNot classified
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
logP-0.0098ChemAxon
pKa (Strongest Acidic)9.25ChemAxon
pKa (Strongest Basic)-4.3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area95.86 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity58.42 m³·mol⁻¹ChemAxon
Polarizability22.52 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
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 ReferencesNot Available