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Showing NP-Card for indol-2-one (NP0227717)

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Record Information
Version2.0
Created at2022-09-06 07:08:28 UTC
Updated at2022-09-06 07:08:28 UTC
NP-MRD IDNP0227717
Secondary Accession NumbersNone
Natural Product Identification
Common Nameindol-2-one
DescriptionIndol-2-one belongs to the class of organic compounds known as indoles and derivatives. These are organic compounds containing an indole, which is a bicyclic ring system made up of a six-membered benzene ring fused to a five-membered nitrogen-containing pyrrole ring. indol-2-one is found in Pleurotus djamor. indol-2-one was first documented in 2022 (PMID: 36072153). Based on a literature review a small amount of articles have been published on indol-2-one (PMID: 35792153) (PMID: 35525275) (PMID: 34792005) (PMID: 34766882).
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0227717 (indol-2-one)


  Mrv1652309062209082D          

 10 11  0  0  0  0            999 V2000
   -0.1712   -0.6979    0.0000 O   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
  3  4  2  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
  4  9  1  0  0  0  0
  9 10  2  0  0  0  0
  2 10  1  0  0  0  0
M  END
Download

3D MOL for NP0227717 (indol-2-one)

     RDKit          3D

 15 16  0  0  0  0  0  0  0  0999 V2000
    3.8223   -0.2284    0.0638 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5524   -0.2038    0.0452 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7142    0.9888   -0.0264 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4670    0.5442   -0.0210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7372    1.2343   -0.0722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9557    0.5914   -0.0565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9622   -0.7908    0.0130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7753   -1.4832    0.0641 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4568   -0.8276    0.0479 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6542   -1.3054    0.0884 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0817    2.0052   -0.0725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7383    2.2968   -0.1258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9003    1.0890   -0.0945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9006   -1.3448    0.0281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7790   -2.5658    0.1186 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  2  1  0
  9  4  1  0
  3 11  1  0
  5 12  1  0
  6 13  1  0
  7 14  1  0
  8 15  1  0
M  END
Download

3D SDF for NP0227717 (indol-2-one)


  Mrv1652309062209082D          

 10 11  0  0  0  0            999 V2000
   -0.1712   -0.6979    0.0000 O   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
  3  4  2  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
  4  9  1  0  0  0  0
  9 10  2  0  0  0  0
  2 10  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0227717

> <DATABASE_NAME>
NP-MRD

> <SMILES>
O=C1C=C2C=CC=CC2=N1

> <INCHI_IDENTIFIER>
InChI=1S/C8H5NO/c10-8-5-6-3-1-2-4-7(6)9-8/h1-5H

> <INCHI_KEY>
QNLOWBMKUIXCOW-UHFFFAOYSA-N

> <FORMULA>
C8H5NO

> <MOLECULAR_WEIGHT>
131.134

> <EXACT_MASS>
131.037113785

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
12.984840035154352

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2H-indol-2-one

> <JCHEM_LOGP>
0.7740543336666666

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
0.8763817503483432

> <JCHEM_POLAR_SURFACE_AREA>
29.43

> <JCHEM_REFRACTIVITY>
40.930099999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
indol-2-one

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for NP0227717 (indol-2-one)

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PDB for NP0227717 (indol-2-one)
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  O   UNK     0      -0.320  -1.303   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       1.220  -1.303   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.126  -0.057   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.590  -0.533   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.924   0.237   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.258  -0.533   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.258  -2.073   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.924  -2.843   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.590  -2.073   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0       2.126  -2.549   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3   10                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    9                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8    4   10                                                  
CONECT   10    9    2                                                       
MASTER        0    0    0    0    0    0    0    0   10    0   22    0
END

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3D PDB for NP0227717 (indol-2-one)
Download
SMILES for NP0227717 (indol-2-one)
O=C1C=C2C=CC=CC2=N1
Download
INCHI for NP0227717 (indol-2-one)
InChI=1S/C8H5NO/c10-8-5-6-3-1-2-4-7(6)9-8/h1-5H
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View in JSmol
SynonymsNot Available
Chemical FormulaC8H5NO
Average Mass131.1340 Da
Monoisotopic Mass131.03711 Da
IUPAC Name2H-indol-2-one
Traditional Nameindol-2-one
CAS Registry NumberNot Available
SMILES
O=C1C=C2C=CC=CC2=N1
InChI Identifier
InChI=1S/C8H5NO/c10-8-5-6-3-1-2-4-7(6)9-8/h1-5H
InChI KeyQNLOWBMKUIXCOW-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
Pleurotus djamorLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as indoles and derivatives. These are organic compounds containing an indole, which is a bicyclic ring system made up of a six-membered benzene ring fused to a five-membered nitrogen-containing pyrrole ring.
KingdomOrganic compounds  
Super ClassOrganoheterocyclic compounds  
ClassIndoles and derivatives  
Sub ClassNot Available
Direct ParentIndoles and derivatives  
Alternative Parents
Substituents
  • Indole or derivatives
    • 

  • Benzenoid
    • 

  • N-acylimine
    • 

  • Azacycle
    • 

  • Carboxylic acid derivative
    • 

  • Organic nitrogen compound
    • 

  • Organic oxygen compound
    • 

  • Organopnictogen compound
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Organooxygen compound
    • 

  • Organonitrogen compound
    • 

  • Carbonyl group
    • 

  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External Descriptors
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
logP0.77ChemAxon
pKa (Strongest Basic)0.88ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area29.43 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity40.93 m³·mol⁻¹ChemAxon
Polarizability12.98 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0253466  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID10613893  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound17904787  
PDB IDNot Available
ChEBI ID51630  
Good Scents IDNot Available
References
General References
  1. Naghiyev FN, Khrustalev VN, Fortalnova EA, Akkurt M, Khalilov AN, Bhattarai A, Mamedov IG: Crystal structure and Hirshfeld surface analysis of methyl 4'-amino-3',5'-di-cyano-2,2''-dioxodi-spiro[indoline-3,1'-cyclo-pentane-2',3''-indolin]-3'-ene-5'-carboximidate with an unknown solvent. Acta Crystallogr E Crystallogr Commun. 2022 May 24;78(Pt 6):665-668. doi:  10.1107/S2056989022005370. eCollection 2022 Jun 1. [PubMed:36072153  ] 
  2. Bean ML, Alkohaif RA, Anbari A, Fedraw CP, Ghantasala V, Gojcaj F, Hanein P, Harris MR, Kim D, Proffett DLD, Husseini MH, James EA, O'Rourke BM, Sareini LH, Livezey MR: Computational approaches to identify a novel binding site of BHPI on estrogen receptor alpha. Steroids. 2022 Oct;186:109075. doi: 10.1016/j.steroids.2022.109075. Epub 2022 Jul  2. [PubMed:35792153  ] 
  3. Cui M, Xu K, Gada KD, Shalomov B, Ban M, Eptaminitaki GC, Kawano T, Plant LD, Dascal N, Logothetis DE: A novel small-molecule selective activator of homomeric GIRK4 channels. J Biol Chem. 2022 Jun;298(6):102009. doi: 10.1016/j.jbc.2022.102009. Epub 2022  May 4. [PubMed:35525275  ] 
  4. Shalmali N, Bawa S, Ali MR, Kalra S, Kumar R, Zeya B, Rizvi MA, Partap S, Husain A: Molecular Docking and In Vitro Anticancer Screening of Synthesized Arylthiazole linked 2H-indol-2-one Derivatives as VEGFR-2 Kinase Inhibitors. Anticancer Agents Med Chem. 2022;22(11):2166-2180. doi:  10.2174/1871520621666211118102139. [PubMed:34792005  ] 
  5. Moreira JS, Galvao DS, Xavier CFC, Cunha S, Pita SSDR, Reis JN, Freitas HF: Phenotypic and in silico studies for a series of synthetic thiosemicarbazones as New Delhi metallo-beta-lactamase carbapenemase inhibitors. J Biomol Struct Dyn. 2022;40(24):14223-14235. doi: 10.1080/07391102.2021.2001379.  Epub 2021 Nov 12. [PubMed:34766882  ] 
  6. LOTUS database [Link]