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Showing NP-Card for 1-(1-ethylindol-3-yl)-2-hydroxyethanone (NP0146841)

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Record Information
Version2.0
Created at2022-09-02 02:19:18 UTC
Updated at2022-09-02 02:19:19 UTC
NP-MRD IDNP0146841
Secondary Accession NumbersNone
Natural Product Identification
Common Name1-(1-ethylindol-3-yl)-2-hydroxyethanone
DescriptionKETONE, 1-ETHYL-3-INDOLYL HYDROXYMETHYL belongs to the class of organic compounds known as n-alkylindoles. N-alkylindoles are compounds containing an indole moiety that carries an alkyl chain at the 1-position. Based on a literature review very few articles have been published on KETONE, 1-ETHYL-3-INDOLYL HYDROXYMETHYL.
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0146841 (1-(1-ethylindol-3-yl)-2-hydroxyethanone)


  Mrv1652309022204192D          

 15 16  0  0  0  0            999 V2000
    1.4358   -2.7631    0.0000 C   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 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 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4358    1.3672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1809    2.1518    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  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  5 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
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 10 15  1  0  0  0  0
  3 15  1  0  0  0  0
M  END
Download

3D MOL for NP0146841 (1-(1-ethylindol-3-yl)-2-hydroxyethanone)

     RDKit          3D

 28 29  0  0  0  0  0  0  0  0999 V2000
   -3.2841   -1.0359    1.1596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6717   -1.2264   -0.1997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2662   -0.8138   -0.2314 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2081   -1.5529    0.0168 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9716   -0.7995   -0.1152 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3066   -1.2657    0.0813 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4572   -2.5060    0.3751 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5043   -0.4529   -0.0233 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6214   -1.2888    0.2281 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5395    0.4594   -0.4647 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1694    1.6622   -0.7440 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4326    2.7817   -1.0745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9369    2.7057   -1.1279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6168    1.5414   -0.8614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8331    0.4297   -0.5304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3961   -1.0560    1.0240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0378   -0.0615    1.6147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0624   -1.8862    1.8571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2388   -0.6232   -0.9175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7536   -2.2853   -0.4902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2025   -2.6029    0.2892 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5299    0.4084    0.6842 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6429   -0.0867   -1.0605 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4046   -0.9084   -0.2667 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2390    1.6915   -0.6962 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9356    3.7163   -1.2907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5380    3.5704   -1.3848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7083    1.4854   -0.9051 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  5 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15  3  1  0
 15 10  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  2 19  1  0
  2 20  1  0
  4 21  1  0
  8 22  1  0
  8 23  1  0
  9 24  1  0
 11 25  1  0
 12 26  1  0
 13 27  1  0
 14 28  1  0
M  END
Download

3D SDF for NP0146841 (1-(1-ethylindol-3-yl)-2-hydroxyethanone)


  Mrv1652309022204192D          

 15 16  0  0  0  0            999 V2000
    1.4358   -2.7631    0.0000 C   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 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 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4358    1.3672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1809    2.1518    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  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  5 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
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 10 15  1  0  0  0  0
  3 15  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0146841

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCN1C=C(C(=O)CO)C2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C12H13NO2/c1-2-13-7-10(12(15)8-14)9-5-3-4-6-11(9)13/h3-7,14H,2,8H2,1H3

> <INCHI_KEY>
YYJBEMIHSBFPNX-UHFFFAOYSA-N

> <FORMULA>
C12H13NO2

> <MOLECULAR_WEIGHT>
203.241

> <EXACT_MASS>
203.094628663

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_POLARIZABILITY>
22.014910135216088

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(1-ethyl-1H-indol-3-yl)-2-hydroxyethan-1-one

> <ALOGPS_LOGP>
1.64

> <JCHEM_LOGP>
1.392891302

> <ALOGPS_LOGS>
-2.36

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.738715900560475

> <JCHEM_PKA_STRONGEST_BASIC>
-3.350243188398702

> <JCHEM_POLAR_SURFACE_AREA>
42.230000000000004

> <JCHEM_REFRACTIVITY>
58.89480000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.87e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(1-ethylindol-3-yl)-2-hydroxyethanone

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for NP0146841 (1-(1-ethylindol-3-yl)-2-hydroxyethanone)

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PDB for NP0146841 (1-(1-ethylindol-3-yl)-2-hydroxyethanone)
HEADER    PROTEIN                                 02-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   02-SEP-22         0                                  
HETATM    1  C   UNK     0       2.680  -5.158   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.650  -4.013   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0       2.126  -2.549   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0       1.220  -1.303   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.126  -0.057   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.650   1.408   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       0.143   1.728   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       2.680   2.552   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       2.204   4.017   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       3.590  -0.533   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.924   0.237   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.258  -0.533   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.258  -2.073   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.924  -2.843   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.590  -2.073   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   15                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   10                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8                                                            
CONECT   10    5   11   15                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   10    3                                                  
MASTER        0    0    0    0    0    0    0    0   15    0   32    0
END

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3D PDB for NP0146841 (1-(1-ethylindol-3-yl)-2-hydroxyethanone)
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SMILES for NP0146841 (1-(1-ethylindol-3-yl)-2-hydroxyethanone)
CCN1C=C(C(=O)CO)C2=CC=CC=C12
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INCHI for NP0146841 (1-(1-ethylindol-3-yl)-2-hydroxyethanone)
InChI=1S/C12H13NO2/c1-2-13-7-10(12(15)8-14)9-5-3-4-6-11(9)13/h3-7,14H,2,8H2,1H3
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View in JSmol
SynonymsNot Available
Chemical FormulaC12H13NO2
Average Mass203.2410 Da
Monoisotopic Mass203.09463 Da
IUPAC Name1-(1-ethyl-1H-indol-3-yl)-2-hydroxyethan-1-one
Traditional Name1-(1-ethylindol-3-yl)-2-hydroxyethanone
CAS Registry NumberNot Available
SMILES
CCN1C=C(C(=O)CO)C2=CC=CC=C12
InChI Identifier
InChI=1S/C12H13NO2/c1-2-13-7-10(12(15)8-14)9-5-3-4-6-11(9)13/h3-7,14H,2,8H2,1H3
InChI KeyYYJBEMIHSBFPNX-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 n-alkylindoles. N-alkylindoles are compounds containing an indole moiety that carries an alkyl chain at the 1-position.
KingdomOrganic compounds  
Super ClassOrganoheterocyclic compounds  
ClassIndoles and derivatives  
Sub ClassN-alkylindoles  
Direct ParentN-alkylindoles  
Alternative Parents
Substituents
  • N-alkylindole
    • 

  • Indole
    • 

  • Aryl alkyl ketone
    • 

  • Aryl ketone
    • 

  • Substituted pyrrole
    • 

  • Benzenoid
    • 

  • Alpha-hydroxy ketone
    • 

  • Pyrrole
    • 

  • Heteroaromatic compound
    • 

  • Vinylogous amide
    • 

  • Ketone
    • 

  • Azacycle
    • 

  • Alcohol
    • 

  • Hydrocarbon derivative
    • 

  • Organic oxide
    • 

  • Primary alcohol
    • 

  • 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
logP1.64ALOGPS
logP1.39ChemAxon
logS-2.4ALOGPS
pKa (Strongest Acidic)13.74ChemAxon
pKa (Strongest Basic)-3.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area42.23 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity58.89 m³·mol⁻¹ChemAxon
Polarizability22.01 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 ID34913  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound38083  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]