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Showing NP-Card for 1-methylindole-3-carboximidic acid (NP0225895)

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Record Information
Version2.0
Created at2022-09-06 04:45:39 UTC
Updated at2022-09-06 04:45:39 UTC
NP-MRD IDNP0225895
Secondary Accession NumbersNone
Natural Product Identification
Common Name1-methylindole-3-carboximidic acid
Description1-Methyl-1H-indole-3-carboxamide belongs to the class of organic compounds known as indolecarboxamides and derivatives. Indolecarboxamides and derivatives are compounds containing a carboxamide group attached to an indole. Based on a literature review very few articles have been published on 1-methyl-1H-indole-3-carboxamide.
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0225895 (1-methylindole-3-carboximidic acid)


  Mrv1652309062206452D          

 13 14  0  0  0  0            999 V2000
    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 N   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
    0.8838    0.7541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0768    0.9256    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4358    1.3672    0.0000 O   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  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  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
  4  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  8 13  1  0  0  0  0
  2 13  1  0  0  0  0
M  END
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3D MOL for NP0225895 (1-methylindole-3-carboximidic acid)

     RDKit          3D

 23 24  0  0  0  0  0  0  0  0999 V2000
    3.6218    0.7539    0.5223 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3978   -0.1659    0.3846 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4929   -0.9700    0.1861 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9275   -2.3415    0.0653 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0710   -0.6994    0.0628 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1307   -1.7231   -0.1666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0637   -1.1236   -0.2244 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3310   -1.8255   -0.4502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9398    0.1976   -0.0483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8213    1.2598   -0.0148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4211    2.5580    0.1889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0888    2.8553    0.3721 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8085    1.8111    0.3425 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4137    0.5063    0.1386 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3908   -2.5883   -0.7802 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3072   -2.7832   -0.2775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8077   -1.8963    0.5568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9765   -1.2280   -1.1098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1437   -2.8395   -0.8041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8771    0.9902   -0.1642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1660    3.3447    0.2036 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2250    3.8818    0.5329 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8499    2.0256    0.4836 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  7  1  0
  7  6  1  0
  6  5  2  0
  5  3  1  0
  3  4  1  0
  3  2  2  0
  5 14  1  0
 14 13  2  0
 13 12  1  0
 12 11  2  0
 11 10  1  0
 10  9  2  0
  9  7  1  0
  9 14  1  0
  8 17  1  0
  8 18  1  0
  8 19  1  0
  6 16  1  0
  4 15  1  0
  2  1  1  0
 13 23  1  0
 12 22  1  0
 11 21  1  0
 10 20  1  0
M  END
Download

3D SDF for NP0225895 (1-methylindole-3-carboximidic acid)


  Mrv1652309062206452D          

 13 14  0  0  0  0            999 V2000
    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 N   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
    0.8838    0.7541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0768    0.9256    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4358    1.3672    0.0000 O   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  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  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
  4  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  8 13  1  0  0  0  0
  2 13  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0225895

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CN1C=C(C(O)=N)C2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C10H10N2O/c1-12-6-8(10(11)13)7-4-2-3-5-9(7)12/h2-6H,1H3,(H2,11,13)

> <INCHI_KEY>
UHQHFXKJFJHBAE-UHFFFAOYSA-N

> <FORMULA>
C10H10N2O

> <MOLECULAR_WEIGHT>
174.203

> <EXACT_MASS>
174.07931295

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_POLARIZABILITY>
18.672288576492623

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-methyl-1H-indole-3-carboximidic acid

> <JCHEM_LOGP>
1.7089821854692853

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.5221642791224

> <JCHEM_PKA_STRONGEST_BASIC>
6.831735053391034

> <JCHEM_POLAR_SURFACE_AREA>
49.010000000000005

> <JCHEM_REFRACTIVITY>
62.056200000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
1-methylindole-3-carboximidic acid

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for NP0225895 (1-methylindole-3-carboximidic acid)

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PDB for NP0225895 (1-methylindole-3-carboximidic 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  C   UNK     0       1.650  -4.013   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0       2.126  -2.549   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0       1.220  -1.303   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.126  -0.057   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.650   1.408   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0       0.143   1.728   0.000  0.00  0.00           N+0
HETATM    7  O   UNK     0       2.680   2.552   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       3.590  -0.533   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.924   0.237   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.258  -0.533   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.258  -2.073   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.924  -2.843   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.590  -2.073   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   13                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    8                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5                                                            
CONECT    8    4    9   13                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12    8    2                                                  
MASTER        0    0    0    0    0    0    0    0   13    0   28    0
END

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3D PDB for NP0225895 (1-methylindole-3-carboximidic acid)
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SMILES for NP0225895 (1-methylindole-3-carboximidic acid)
CN1C=C(C(O)=N)C2=CC=CC=C12
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INCHI for NP0225895 (1-methylindole-3-carboximidic acid)
InChI=1S/C10H10N2O/c1-12-6-8(10(11)13)7-4-2-3-5-9(7)12/h2-6H,1H3,(H2,11,13)
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View in JSmol
SynonymsNot Available
Chemical FormulaC10H10N2O
Average Mass174.2030 Da
Monoisotopic Mass174.07931 Da
IUPAC Name1-methyl-1H-indole-3-carboximidic acid
Traditional Name1-methylindole-3-carboximidic acid
CAS Registry NumberNot Available
SMILES
CN1C=C(C(O)=N)C2=CC=CC=C12
InChI Identifier
InChI=1S/C10H10N2O/c1-12-6-8(10(11)13)7-4-2-3-5-9(7)12/h2-6H,1H3,(H2,11,13)
InChI KeyUHQHFXKJFJHBAE-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 OriginNot Available
Chemical Taxonomy
Description Belongs to the class of organic compounds known as indolecarboxamides and derivatives. Indolecarboxamides and derivatives are compounds containing a carboxamide group attached to an indole.
KingdomOrganic compounds  
Super ClassOrganoheterocyclic compounds  
ClassIndoles and derivatives  
Sub ClassIndolecarboxylic acids and derivatives  
Direct ParentIndolecarboxamides and derivatives  
Alternative Parents
Substituents
  • Indolecarboxamide derivative
    • 

  • N-alkylindole
    • 

  • Indole
    • 

  • Pyrrole-3-carboxamide
    • 

  • Pyrrole-3-carboxylic acid or derivatives
    • 

  • N-methylpyrrole
    • 

  • Substituted pyrrole
    • 

  • Benzenoid
    • 

  • Pyrrole
    • 

  • Heteroaromatic compound
    • 

  • Vinylogous amide
    • 

  • Primary carboxylic acid amide
    • 

  • Carboxamide group
    • 

  • Azacycle
    • 

  • Carboxylic acid derivative
    • 

  • Hydrocarbon derivative
    • 

  • Organic oxide
    • 

  • Organooxygen compound
    • 

  • Organonitrogen compound
    • 

  • Organopnictogen compound
    • 

  • Organic oxygen compound
    • 

  • Organic nitrogen compound
    • 

  • 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
logP1.71ChemAxon
pKa (Strongest Acidic)8.52ChemAxon
pKa (Strongest Basic)6.83ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area49.01 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity62.06 m³·mol⁻¹ChemAxon
Polarizability18.67 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 ID719081  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound823187  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]