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Showing NP-Card for 2-(1h-indol-2-yl)ethanimidic acid (NP0276172)

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Record Information
Version2.0
Created at2022-09-09 00:09:51 UTC
Updated at2022-09-09 00:09:51 UTC
NP-MRD IDNP0276172
Secondary Accession NumbersNone
Natural Product Identification
Common Name2-(1h-indol-2-yl)ethanimidic acid
Description2-(1H-Indol-2-yl)acetamide 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. 2-(1h-indol-2-yl)ethanimidic acid is found in Pseudomonas savastanoi. Based on a literature review very few articles have been published on 2-(1H-Indol-2-yl)acetamide.
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0276172 (2-(1h-indol-2-yl)ethanimidic acid)


  Mrv1652309092202092D          

 13 14  0  0  0  0            999 V2000
   -1.4087   -1.4124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837   -1.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712   -2.1269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712   -0.6979    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
    1.1387   -0.0305    0.0000 C   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
    1.1387   -1.3654    0.0000 N   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  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
 11 12  2  0  0  0  0
  7 12  1  0  0  0  0
 12 13  1  0  0  0  0
  5 13  1  0  0  0  0
M  END
Download

3D MOL for NP0276172 (2-(1h-indol-2-yl)ethanimidic acid)

     RDKit          3D

 23 24  0  0  0  0  0  0  0  0999 V2000
   -4.4446    0.6126   -0.6212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1359    0.1085    0.2213 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1024   -0.6602    0.2679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7767   -1.2923    1.4592 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2136   -0.9240   -0.8913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8212   -0.4787   -0.5574 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1345   -1.2782    0.0281 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2512   -0.4634    0.1484 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5348   -0.6773    0.6575 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4837    0.3242    0.6601 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1419    1.5597    0.1446 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8972    1.8247   -0.3677 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9687    0.7893   -0.3523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3047    0.7447   -0.7746 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7826   -0.8167    2.3557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5554   -0.2894   -1.7504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2412   -1.9794   -1.2177 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0946   -2.3104    0.3472 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7500   -1.6601    1.0482 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4636    0.1524    1.0515 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8589    2.3917    0.1222 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6053    2.7841   -0.7771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8060    1.5381   -1.2023 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0
  3  2  2  0
  3  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14  6  1  0
 13  8  1  0
  4 15  1  0
  2  1  1  0
  5 16  1  0
  5 17  1  0
  7 18  1  0
  9 19  1  0
 10 20  1  0
 11 21  1  0
 12 22  1  0
 14 23  1  0
M  END
Download

3D SDF for NP0276172 (2-(1h-indol-2-yl)ethanimidic acid)


  Mrv1652309092202092D          

 13 14  0  0  0  0            999 V2000
   -1.4087   -1.4124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837   -1.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712   -2.1269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712   -0.6979    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
    1.1387   -0.0305    0.0000 C   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
    1.1387   -1.3654    0.0000 N   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  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
 11 12  2  0  0  0  0
  7 12  1  0  0  0  0
 12 13  1  0  0  0  0
  5 13  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0276172

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC(=N)CC1=CC2=CC=CC=C2N1

> <INCHI_IDENTIFIER>
InChI=1S/C10H10N2O/c11-10(13)6-8-5-7-3-1-2-4-9(7)12-8/h1-5,12H,6H2,(H2,11,13)

> <INCHI_KEY>
VBHFPIWVTVHWES-UHFFFAOYSA-N

> <FORMULA>
C10H10N2O

> <MOLECULAR_WEIGHT>
174.203

> <EXACT_MASS>
174.07931295

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_POLARIZABILITY>
18.479626183143214

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(1H-indol-2-yl)ethanimidic acid

> <JCHEM_LOGP>
-1.0025041363516056

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.054434818269904

> <JCHEM_PKA_STRONGEST_ACIDIC>
-0.6783164640024992

> <JCHEM_PKA_STRONGEST_BASIC>
13.383055673014674

> <JCHEM_POLAR_SURFACE_AREA>
59.87

> <JCHEM_REFRACTIVITY>
61.08840000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
2-(1H-indol-2-yl)ethanimidic acid

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for NP0276172 (2-(1h-indol-2-yl)ethanimidic acid)

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PDB for NP0276172 (2-(1h-indol-2-yl)ethanimidic acid)
HEADER    PROTEIN                                 09-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-SEP-22         0                                  
HETATM    1  N   UNK     0      -2.630  -2.637   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0      -1.090  -2.637   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -0.320  -3.970   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      -0.320  -1.303   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.220  -1.303   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.126  -0.057   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.590  -0.533   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.924   0.237   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.258  -0.533   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.258  -2.073   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.924  -2.843   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.590  -2.073   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0       2.126  -2.549   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   13                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   12                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11    7   13                                                  
CONECT   13   12    5                                                       
MASTER        0    0    0    0    0    0    0    0   13    0   28    0
END

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3D PDB for NP0276172 (2-(1h-indol-2-yl)ethanimidic acid)
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SMILES for NP0276172 (2-(1h-indol-2-yl)ethanimidic acid)
OC(=N)CC1=CC2=CC=CC=C2N1
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INCHI for NP0276172 (2-(1h-indol-2-yl)ethanimidic acid)
InChI=1S/C10H10N2O/c11-10(13)6-8-5-7-3-1-2-4-9(7)12-8/h1-5,12H,6H2,(H2,11,13)
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View in JSmol
SynonymsNot Available
Chemical FormulaC10H10N2O
Average Mass174.2030 Da
Monoisotopic Mass174.07931 Da
IUPAC Name2-(1H-indol-2-yl)ethanimidic acid
Traditional Name2-(1H-indol-2-yl)ethanimidic acid
CAS Registry NumberNot Available
SMILES
OC(=N)CC1=CC2=CC=CC=C2N1
InChI Identifier
InChI=1S/C10H10N2O/c11-10(13)6-8-5-7-3-1-2-4-9(7)12-8/h1-5,12H,6H2,(H2,11,13)
InChI KeyVBHFPIWVTVHWES-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Pseudomonas savastanoiLOTUS 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
    • 

  • Substituted pyrrole
    • 

  • Benzenoid
    • 

  • Pyrrole
    • 

  • Heteroaromatic compound
    • 

  • Primary carboxylic acid amide
    • 

  • Carboxamide group
    • 

  • Azacycle
    • 

  • Carboxylic acid derivative
    • 

  • Organic oxide
    • 

  • Organic oxygen compound
    • 

  • Organooxygen compound
    • 

  • Organonitrogen compound
    • 

  • Organic nitrogen compound
    • 

  • Carbonyl group
    • 

  • Hydrocarbon derivative
    • 

  • 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-1ChemAxon
pKa (Strongest Acidic)-0.68ChemAxon
pKa (Strongest Basic)13.38ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area59.87 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity61.09 m³·mol⁻¹ChemAxon
Polarizability18.48 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 ID11574906  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound18654263  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]