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Showing NP-Card for 2-(2-hydroxy-3h-indol-3-yl)ethanimidic acid (NP0222849)

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Record Information
Version2.0
Created at2022-09-06 00:47:11 UTC
Updated at2022-09-06 00:47:11 UTC
NP-MRD IDNP0222849
Secondary Accession NumbersNone
Natural Product Identification
Common Name2-(2-hydroxy-3h-indol-3-yl)ethanimidic acid
DescriptionCHEMBL2063292 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. 2-(2-hydroxy-3h-indol-3-yl)ethanimidic acid is found in Isatis tinctoria. Based on a literature review very few articles have been published on CHEMBL2063292.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0222849 (2-(2-hydroxy-3h-indol-3-yl)ethanimidic acid)


  Mrv1652309062202472D          

 14 15  0  0  0  0            999 V2000
   -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
   -0.4752   -1.7084    0.0000 O   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
   -0.1712   -0.6979    0.0000 O   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  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  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
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  9 14  1  0  0  0  0
  5 14  1  0  0  0  0
M  END
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3D MOL for NP0222849 (2-(2-hydroxy-3h-indol-3-yl)ethanimidic acid)

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3D SDF for NP0222849 (2-(2-hydroxy-3h-indol-3-yl)ethanimidic acid)

  Mrv1652309062202472D          

 14 15  0  0  0  0            999 V2000
   -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
   -0.4752   -1.7084    0.0000 O   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
   -0.1712   -0.6979    0.0000 O   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  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  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
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  9 14  1  0  0  0  0
  5 14  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0222849

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC(=N)CC1C(O)=NC2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C10H10N2O2/c11-9(13)5-7-6-3-1-2-4-8(6)12-10(7)14/h1-4,7H,5H2,(H2,11,13)(H,12,14)

> <INCHI_KEY>
YLXMGRTUPUJSOT-UHFFFAOYSA-N

> <FORMULA>
C10H10N2O2

> <MOLECULAR_WEIGHT>
190.202

> <EXACT_MASS>
190.07422757

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
19.093682275218143

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(2-hydroxy-3H-indol-3-yl)ethanimidic acid

> <JCHEM_LOGP>
-1.1818169623964976

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
4.5854223916025

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.0746097032563124

> <JCHEM_PKA_STRONGEST_BASIC>
12.931795543983972

> <JCHEM_POLAR_SURFACE_AREA>
76.67

> <JCHEM_REFRACTIVITY>
63.93970000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
2-(2-hydroxy-3H-indol-3-yl)ethanimidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0222849 (2-(2-hydroxy-3h-indol-3-yl)ethanimidic acid)
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PDB for NP0222849 (2-(2-hydroxy-3h-indol-3-yl)ethanimidic acid)
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  N   UNK     0      -0.333  -5.798   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0       0.143  -4.334   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -0.887  -3.189   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       1.650  -4.013   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.126  -2.549   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.220  -1.303   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -0.320  -1.303   0.000  0.00  0.00           O+0
HETATM    8  N   UNK     0       2.126  -0.057   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0       3.590  -0.533   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.924   0.237   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.258  -0.533   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.258  -2.073   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.924  -2.843   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.590  -2.073   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   14                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10   14                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13    9    5                                                  
MASTER        0    0    0    0    0    0    0    0   14    0   30    0
END

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3D PDB for NP0222849 (2-(2-hydroxy-3h-indol-3-yl)ethanimidic acid)
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SMILES for NP0222849 (2-(2-hydroxy-3h-indol-3-yl)ethanimidic acid)
OC(=N)CC1C(O)=NC2=CC=CC=C12
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INCHI for NP0222849 (2-(2-hydroxy-3h-indol-3-yl)ethanimidic acid)
InChI=1S/C10H10N2O2/c11-9(13)5-7-6-3-1-2-4-8(6)12-10(7)14/h1-4,7H,5H2,(H2,11,13)(H,12,14)
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View in JSmol
SynonymsNot Available
Chemical FormulaC10H10N2O2
Average Mass190.2020 Da
Monoisotopic Mass190.07423 Da
IUPAC Name2-(2-hydroxy-3H-indol-3-yl)ethanimidic acid
Traditional Name2-(2-hydroxy-3H-indol-3-yl)ethanimidic acid
CAS Registry NumberNot Available
SMILES
OC(=N)CC1C(O)=NC2=CC=CC=C12
InChI Identifier
InChI=1S/C10H10N2O2/c11-9(13)5-7-6-3-1-2-4-8(6)12-10(7)14/h1-4,7H,5H2,(H2,11,13)(H,12,14)
InChI KeyYLXMGRTUPUJSOT-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 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
  • Dihydroindole
    • 

  • Benzenoid
    • 

  • Carboxamide group
    • 

  • Lactam
    • 

  • Primary carboxylic acid amide
    • 

  • Secondary carboxylic acid amide
    • 

  • Carboxylic acid derivative
    • 

  • Azacycle
    • 

  • Organooxygen compound
    • 

  • Organonitrogen compound
    • 

  • Carbonyl group
    • 

  • Organic nitrogen compound
    • 

  • Organic oxygen compound
    • 

  • Hydrocarbon derivative
    • 

  • Organic oxide
    • 

  • 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
logP-1.2ChemAxon
pKa (Strongest Acidic)-1.1ChemAxon
pKa (Strongest Basic)12.93ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area76.67 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity63.94 m³·mol⁻¹ChemAxon
Polarizability19.09 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
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 ID28519218  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound60156064  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]