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Showing NP-Card for Methyl 5-hydroxyoxindole-3-acetate (NP0335946)

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Record Information
Version2.0
Created at2024-09-11 03:59:20 UTC
Updated at2024-09-11 03:59:20 UTC
NP-MRD IDNP0335946
Secondary Accession NumbersNone
Natural Product Identification
Common NameMethyl 5-hydroxyoxindole-3-acetate
Description Based on a literature review very few articles have been published on Methyl 5-hydroxyoxindole-3-acetate.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0335946 (Methyl 5-hydroxyoxindole-3-acetate)


  Mrv2104 05262306312D          

 16 17  0  0  0  0            999 V2000
   -1.1509    0.2939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4364   -0.1186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3482    0.1364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6032    0.9210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4102    1.0925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6651    1.8771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9622    0.4794    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7692    0.6509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6582   -0.5311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8332   -0.5311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3482   -1.1985    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4364   -0.9436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1509   -1.3561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8653   -0.9436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8653   -0.1186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5798    0.2939    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1 15  1  0  0  0  0
  2  3  1  0  0  0  0
  2 12  1  0  0  0  0
  3  4  1  0  0  0  0
  3 10  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  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
M  END
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3D MOL for NP0335946 (Methyl 5-hydroxyoxindole-3-acetate)

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3D SDF for NP0335946 (Methyl 5-hydroxyoxindole-3-acetate)

  Mrv2104 05262306312D          

 16 17  0  0  0  0            999 V2000
   -1.1509    0.2939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4364   -0.1186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3482    0.1364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6032    0.9210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4102    1.0925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6651    1.8771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9622    0.4794    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7692    0.6509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6582   -0.5311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8332   -0.5311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3482   -1.1985    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4364   -0.9436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1509   -1.3561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8653   -0.9436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8653   -0.1186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5798    0.2939    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1 15  1  0  0  0  0
  2  3  1  0  0  0  0
  2 12  1  0  0  0  0
  3  4  1  0  0  0  0
  3 10  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  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
M  END
> <DATABASE_ID>
NP0335946

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)CC1C(=O)NC2=CC=C(O)C=C12

> <INCHI_IDENTIFIER>
InChI=1/C11H11NO4/c1-16-10(14)5-8-7-4-6(13)2-3-9(7)12-11(8)15/h2-4,8,13H,5H2,1H3,(H,12,15)

> <INCHI_KEY>
PQPVNWBNDOFPBO-UHFFFAOYNA-N

> <FORMULA>
C11H11NO4

> <MOLECULAR_WEIGHT>
221.212

> <EXACT_MASS>
221.068807838

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_POLARIZABILITY>
21.60911192764633

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <JCHEM_LOGP>
0.5816920996666666

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.44529524240423

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.355535815204842

> <JCHEM_PKA_STRONGEST_BASIC>
-5.490898262330624

> <JCHEM_POLAR_SURFACE_AREA>
75.63000000000001

> <JCHEM_REFRACTIVITY>
57.1758

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
methyl 2-(5-hydroxy-2-oxo-1,3-dihydroindol-3-yl)acetate

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0335946 (Methyl 5-hydroxyoxindole-3-acetate)
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PDB for NP0335946 (Methyl 5-hydroxyoxindole-3-acetate)
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      -2.148   0.549   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.815  -0.221   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.650   0.255   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.126   1.719   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.632   2.039   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       3.108   3.504   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0       3.663   0.895   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       5.169   1.215   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       3.095  -0.991   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       1.555  -0.991   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0       0.650  -2.237   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0      -0.815  -1.761   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.148  -2.531   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -3.482  -1.761   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -3.482  -0.221   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -4.816   0.549   0.000  0.00  0.00           O+0
CONECT    1    2   15                                                       
CONECT    2    1    3   12                                                  
CONECT    3    2    4   10                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7                                                            
CONECT    9   10                                                            
CONECT   10    3    9   11                                                  
CONECT   11   10   12                                                       
CONECT   12    2   11   13                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15    1   14   16                                                  
CONECT   16   15                                                            
MASTER        0    0    0    0    0    0    0    0   16    0   34    0
END

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3D PDB for NP0335946 (Methyl 5-hydroxyoxindole-3-acetate)
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SMILES for NP0335946 (Methyl 5-hydroxyoxindole-3-acetate)
COC(=O)CC1C(=O)NC2=CC=C(O)C=C12
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INCHI for NP0335946 (Methyl 5-hydroxyoxindole-3-acetate)
InChI=1/C11H11NO4/c1-16-10(14)5-8-7-4-6(13)2-3-9(7)12-11(8)15/h2-4,8,13H,5H2,1H3,(H,12,15)
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Synonyms
ValueSource
Methyl 5-hydroxyoxindole-3-acetic acidGenerator
Chemical FormulaC11H11NO4
Average Mass221.2120 Da
Monoisotopic Mass221.06881 Da
IUPAC Namemethyl 2-(5-hydroxy-2-oxo-2,3-dihydro-1H-indol-3-yl)acetate
Traditional Namemethyl 2-(5-hydroxy-2-oxo-1,3-dihydroindol-3-yl)acetate
CAS Registry NumberNot Available
SMILES
COC(=O)CC1C(=O)NC2=CC=C(O)C=C12
InChI Identifier
InChI=1/C11H11NO4/c1-16-10(14)5-8-7-4-6(13)2-3-9(7)12-11(8)15/h2-4,8,13H,5H2,1H3,(H,12,15)
InChI KeyPQPVNWBNDOFPBO-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
logP0.58ChemAxon
pKa (Strongest Acidic)9.36ChemAxon
pKa (Strongest Basic)-5.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area75.63 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity57.18 m³·mol⁻¹ChemAxon
Polarizability21.61 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