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Showing NP-Card for 6-(3-methylbut-1-en-2-yl)-1h-indole-2,3-dione (NP0222814)

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Record Information
Version2.0
Created at2022-09-06 00:44:43 UTC
Updated at2022-09-06 00:44:43 UTC
NP-MRD IDNP0222814
Secondary Accession NumbersNone
Natural Product Identification
Common Name6-(3-methylbut-1-en-2-yl)-1h-indole-2,3-dione
DescriptionSCHEMBL3748949 belongs to the class of organic compounds known as indolines. Indolines are compounds containing an indole moiety, which consists of pyrrolidine ring fused to benzene to form 2,3-dihydroindole. Based on a literature review very few articles have been published on SCHEMBL3748949.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0222814 (6-(3-methylbut-1-en-2-yl)-1h-indole-2,3-dione)


  Mrv1652309062202442D          

 16 17  0  0  0  0            999 V2000
    4.0668    3.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    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    0.6979    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
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712    1.5229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838    0.0709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812    1.1104    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  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
  6 12  1  0  0  0  0
 12 13  2  0  0  0  0
  2 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
M  END
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3D MOL for NP0222814 (6-(3-methylbut-1-en-2-yl)-1h-indole-2,3-dione)

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3D SDF for NP0222814 (6-(3-methylbut-1-en-2-yl)-1h-indole-2,3-dione)

  Mrv1652309062202442D          

 16 17  0  0  0  0            999 V2000
    4.0668    3.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    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    0.6979    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
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712    1.5229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838    0.0709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812    1.1104    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  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
  6 12  1  0  0  0  0
 12 13  2  0  0  0  0
  2 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0222814

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)C(=C)C1=CC=C2C(NC(=O)C2=O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C13H13NO2/c1-7(2)8(3)9-4-5-10-11(6-9)14-13(16)12(10)15/h4-7H,3H2,1-2H3,(H,14,15,16)

> <INCHI_KEY>
DNOXGTYUBJDULO-UHFFFAOYSA-N

> <FORMULA>
C13H13NO2

> <MOLECULAR_WEIGHT>
215.252

> <EXACT_MASS>
215.094628663

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_POLARIZABILITY>
23.163244364636576

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-(3-methylbut-1-en-2-yl)-2,3-dihydro-1H-indole-2,3-dione

> <JCHEM_LOGP>
3.369227995666667

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.883582195073524

> <JCHEM_PKA_STRONGEST_BASIC>
-5.626620424594014

> <JCHEM_POLAR_SURFACE_AREA>
46.17

> <JCHEM_REFRACTIVITY>
63.59290000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
6-(3-methylbut-1-en-2-yl)-1H-indole-2,3-dione

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0222814 (6-(3-methylbut-1-en-2-yl)-1h-indole-2,3-dione)
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PDB for NP0222814 (6-(3-methylbut-1-en-2-yl)-1h-indole-2,3-dione)
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       7.591   5.923   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.591   4.383   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.258   3.613   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.258   2.073   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.924   1.303   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.590   2.073   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.590   3.613   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.924   4.383   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0       2.126   4.089   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0       1.220   2.843   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -0.320   2.843   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       2.126   1.597   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       1.650   0.132   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       8.925   3.613   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      10.259   4.383   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.925   2.073   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   14                                                  
CONECT    3    2    4    8                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   12                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7    3                                                       
CONECT    9    7   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10    6   13                                                  
CONECT   13   12                                                            
CONECT   14    2   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14                                                            
MASTER        0    0    0    0    0    0    0    0   16    0   34    0
END

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3D PDB for NP0222814 (6-(3-methylbut-1-en-2-yl)-1h-indole-2,3-dione)
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SMILES for NP0222814 (6-(3-methylbut-1-en-2-yl)-1h-indole-2,3-dione)
CC(C)C(=C)C1=CC=C2C(NC(=O)C2=O)=C1
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INCHI for NP0222814 (6-(3-methylbut-1-en-2-yl)-1h-indole-2,3-dione)
InChI=1S/C13H13NO2/c1-7(2)8(3)9-4-5-10-11(6-9)14-13(16)12(10)15/h4-7H,3H2,1-2H3,(H,14,15,16)
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View in JSmol
SynonymsNot Available
Chemical FormulaC13H13NO2
Average Mass215.2520 Da
Monoisotopic Mass215.09463 Da
IUPAC Name6-(3-methylbut-1-en-2-yl)-2,3-dihydro-1H-indole-2,3-dione
Traditional Name6-(3-methylbut-1-en-2-yl)-1H-indole-2,3-dione
CAS Registry NumberNot Available
SMILES
CC(C)C(=C)C1=CC=C2C(NC(=O)C2=O)=C1
InChI Identifier
InChI=1S/C13H13NO2/c1-7(2)8(3)9-4-5-10-11(6-9)14-13(16)12(10)15/h4-7H,3H2,1-2H3,(H,14,15,16)
InChI KeyDNOXGTYUBJDULO-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
Description Belongs to the class of organic compounds known as indolines. Indolines are compounds containing an indole moiety, which consists of pyrrolidine ring fused to benzene  to form 2,3-dihydroindole.
KingdomOrganic compounds  
Super ClassOrganoheterocyclic compounds  
ClassIndoles and derivatives  
Sub ClassIndolines  
Direct ParentIndolines  
Alternative Parents
Substituents
  • Dihydroindole
    • 

  • Styrene
    • 

  • Aryl ketone
    • 

  • Benzenoid
    • 

  • Vinylogous amide
    • 

  • Secondary carboxylic acid amide
    • 

  • Lactam
    • 

  • Ketone
    • 

  • Carboxamide group
    • 

  • Carboxylic acid derivative
    • 

  • Azacycle
    • 

  • Hydrocarbon derivative
    • 

  • Organic oxide
    • 

  • Organic oxygen compound
    • 

  • Organooxygen compound
    • 

  • Organonitrogen compound
    • 

  • Organic nitrogen compound
    • 

  • Carbonyl group
    • 

  • 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
logP3.37ChemAxon
pKa (Strongest Acidic)8.88ChemAxon
pKa (Strongest Basic)-5.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area46.17 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity63.59 m³·mol⁻¹ChemAxon
Polarizability23.16 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 IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound53769478  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]