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Showing NP-Card for 5h-indolo[3,2-b]quinoline (NP0257005)

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Record Information
Version2.0
Created at2022-09-07 22:00:35 UTC
Updated at2022-09-07 22:00:35 UTC
NP-MRD IDNP0257005
Secondary Accession NumbersNone
Natural Product Identification
Common Name5h-indolo[3,2-b]quinoline
Description5H-indolo[3,2-b]quinoline belongs to the class of organic compounds known as indoloquinolines. These are polycyclic aromatic compounds containing an indole fused to a quinoline. 5h-indolo[3,2-b]quinoline is found in Cryptolepis sanguinolenta. Based on a literature review very few articles have been published on 5H-indolo[3,2-b]quinoline.
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0257005 (5h-indolo[3,2-b]quinoline)


  Mrv1652309082200002D          

 17 20  0  0  0  0            999 V2000
    0.2904   -3.6578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4530   -2.8490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2348   -2.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8540   -3.1307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6357   -2.8671    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2549   -3.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0743   -3.3171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5519   -2.6443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3733   -2.7215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7171   -3.4714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2396   -4.1442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4182   -4.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8112   -4.6258    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0922   -4.2212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3105   -4.4847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6913   -3.9395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9096   -4.2031    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
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  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
  7 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
  6 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
  4 16  1  0  0  0  0
 16 17  2  0  0  0  0
  1 17  1  0  0  0  0
M  END
Download

3D MOL for NP0257005 (5h-indolo[3,2-b]quinoline)

     RDKit          3D

 27 30  0  0  0  0  0  0  0  0999 V2000
    4.3986   -0.2557   -0.0236 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1015    1.0830    0.0967 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7961    1.4966    0.1067 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7758    0.5768   -0.0034 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4940    0.9723    0.0054 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5131    0.0587   -0.1038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8869    0.1783   -0.1233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6769    1.3221   -0.0325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0384    1.1914   -0.0754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5971   -0.0633   -0.2069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7995   -1.1964   -0.2966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4152   -1.0818   -0.2547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4025   -1.9893   -0.3181 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2216   -1.3594   -0.2318 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1022   -1.7342   -0.2377 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0854   -0.7657   -0.1238 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3954   -1.1918   -0.1349 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4348   -0.5932   -0.0324 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8841    1.8403    0.1861 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5931    2.5594    0.2030 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2611    1.9850    0.0963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1771    2.2847    0.0701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6550    2.0613   -0.0066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6815   -0.1777   -0.2421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2402   -2.1706   -0.3989 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3707   -2.7767   -0.3306 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6124   -2.2539   -0.2308 H   0  0  0  0  0  0  0  0  0  0  0  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 15  2  0
 15 16  1  0
 16 17  2  0
 17  1  1  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
 14  6  1  0
  4 16  1  0
 12  7  1  0
  5 21  1  0
  8 22  1  0
  9 23  1  0
 10 24  1  0
 11 25  1  0
 15 26  1  0
 17 27  1  0
  1 18  1  0
  2 19  1  0
  3 20  1  0
M  END
Download

3D SDF for NP0257005 (5h-indolo[3,2-b]quinoline)


  Mrv1652309082200002D          

 17 20  0  0  0  0            999 V2000
    0.2904   -3.6578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4530   -2.8490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2348   -2.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8540   -3.1307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6357   -2.8671    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2549   -3.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0743   -3.3171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5519   -2.6443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3733   -2.7215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7171   -3.4714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2396   -4.1442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4182   -4.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8112   -4.6258    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0922   -4.2212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3105   -4.4847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6913   -3.9395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9096   -4.2031    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
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  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
  7 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
  6 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
  4 16  1  0  0  0  0
 16 17  2  0  0  0  0
  1 17  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0257005

> <DATABASE_NAME>
NP-MRD

> <SMILES>
N1C2=C3C=CC=CC3=NC2=CC2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C15H10N2/c1-3-7-12-10(5-1)9-14-15(17-12)11-6-2-4-8-13(11)16-14/h1-9,17H

> <INCHI_KEY>
CACULOZOWQKVIW-UHFFFAOYSA-N

> <FORMULA>
C15H10N2

> <MOLECULAR_WEIGHT>
218.259

> <EXACT_MASS>
218.08439833

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_POLARIZABILITY>
24.474582929073193

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5H-indolo[3,2-b]quinoline

> <JCHEM_LOGP>
3.6343906703333335

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.710341333530693

> <JCHEM_PKA_STRONGEST_BASIC>
2.979372580204119

> <JCHEM_POLAR_SURFACE_AREA>
28.68

> <JCHEM_REFRACTIVITY>
67.02150000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
5H-indolo[3,2-b]quinoline

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for NP0257005 (5h-indolo[3,2-b]quinoline)

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PDB for NP0257005 (5h-indolo[3,2-b]quinoline)
HEADER    PROTEIN                                 08-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   08-SEP-22         0                                  
HETATM    1  C   UNK     0       0.542  -6.828   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.846  -5.318   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.305  -4.826   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.461  -5.844   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0       4.920  -5.352   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0       6.076  -6.370   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.605  -6.192   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.497  -4.936   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.030  -5.080   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      10.672  -6.480   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.781  -7.736   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.247  -7.592   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0       7.114  -8.635   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0       5.772  -7.880   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.313  -8.372   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.157  -7.354   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.698  -7.846   0.000  0.00  0.00           C+0
CONECT    1    2   17                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5   16                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   14                                                  
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   14                                                       
CONECT   14   13    6   15                                                  
CONECT   15   14   16                                                       
CONECT   16   15    4   17                                                  
CONECT   17   16    1                                                       
MASTER        0    0    0    0    0    0    0    0   17    0   40    0
END

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3D PDB for NP0257005 (5h-indolo[3,2-b]quinoline)
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SMILES for NP0257005 (5h-indolo[3,2-b]quinoline)
N1C2=C3C=CC=CC3=NC2=CC2=CC=CC=C12
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INCHI for NP0257005 (5h-indolo[3,2-b]quinoline)
InChI=1S/C15H10N2/c1-3-7-12-10(5-1)9-14-15(17-12)11-6-2-4-8-13(11)16-14/h1-9,17H
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View in JSmol
SynonymsNot Available
Chemical FormulaC15H10N2
Average Mass218.2590 Da
Monoisotopic Mass218.08440 Da
IUPAC Name5H-indolo[3,2-b]quinoline
Traditional Name5H-indolo[3,2-b]quinoline
CAS Registry NumberNot Available
SMILES
N1C2=C3C=CC=CC3=NC2=CC2=CC=CC=C12
InChI Identifier
InChI=1S/C15H10N2/c1-3-7-12-10(5-1)9-14-15(17-12)11-6-2-4-8-13(11)16-14/h1-9,17H
InChI KeyCACULOZOWQKVIW-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
Cryptolepis sanguinolentaLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as indoloquinolines. These are polycyclic aromatic compounds containing an indole fused to a quinoline.
KingdomOrganic compounds  
Super ClassOrganoheterocyclic compounds  
ClassQuinolines and derivatives  
Sub ClassIndoloquinolines  
Direct ParentIndoloquinolines  
Alternative Parents
Substituents
  • Indoloquinoline
    • 

  • Indole or derivatives
    • 

  • Indole
    • 

  • Benzenoid
    • 

  • Pyridine
    • 

  • Heteroaromatic compound
    • 

  • Pyrrole
    • 

  • Azacycle
    • 

  • Organic nitrogen compound
    • 

  • Organopnictogen compound
    • 

  • Hydrocarbon derivative
    • 

  • Organonitrogen 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
logP3.63ChemAxon
pKa (Strongest Acidic)6.71ChemAxon
pKa (Strongest Basic)2.98ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area28.68 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity67.02 m³·mol⁻¹ChemAxon
Polarizability24.47 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID23156222  
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 References
  1. LOTUS database [Link]