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Showing NP-Card for indole-3-acetyl-glycine (NP0339908)

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Record Information
Version2.0
Created at2024-09-12 00:09:46 UTC
Updated at2024-09-12 00:09:47 UTC
NP-MRD IDNP0339908
Secondary Accession NumbersNone
Natural Product Identification
Common Nameindole-3-acetyl-glycine
DescriptionNot Available
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0339908 (indole-3-acetyl-glycine)


  Mrv1533005141521452D          

 17 18  0  0  0  0            999 V2000
   -2.2208    0.8525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0277    1.0240    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4402    0.3095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8882   -0.3036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1432   -1.0882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9501   -1.2597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5022   -0.6466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2472    0.1380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1345    0.0320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4201   -0.3805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7056    0.0320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0089   -0.3805    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7233    0.0320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4378   -0.3805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1523    0.0320    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.4378   -1.2055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7056    0.8570    0.0000 O   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
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  1  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 11 17  2  0  0  0  0
M  CHG  1  15  -1
M  END
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3D MOL for NP0339908 (indole-3-acetyl-glycine)

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3D SDF for NP0339908 (indole-3-acetyl-glycine)

  Mrv1533005141521452D          

 17 18  0  0  0  0            999 V2000
   -2.2208    0.8525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0277    1.0240    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4402    0.3095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8882   -0.3036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1432   -1.0882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9501   -1.2597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5022   -0.6466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2472    0.1380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1345    0.0320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4201   -0.3805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7056    0.0320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0089   -0.3805    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7233    0.0320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4378   -0.3805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1523    0.0320    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.4378   -1.2055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7056    0.8570    0.0000 O   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
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  1  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 11 17  2  0  0  0  0
M  CHG  1  15  -1
M  END
> <DATABASE_ID>
NP0339908

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[O-]C(=O)CNC(=O)CC1=CNC2=C1C=CC=C2

> <INCHI_IDENTIFIER>
InChI=1S/C12H12N2O3/c15-11(14-7-12(16)17)5-8-6-13-10-4-2-1-3-9(8)10/h1-4,6,13H,5,7H2,(H,14,15)(H,16,17)/p-1

> <INCHI_KEY>
YDXXLJMIHMIOIF-UHFFFAOYSA-M

> <FORMULA>
C12H11N2O3

> <MOLECULAR_WEIGHT>
231.232

> <EXACT_MASS>
231.077515802

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_POLARIZABILITY>
22.76349586141108

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[2-(1H-indol-3-yl)acetamido]acetate

> <ALOGPS_LOGP>
0.80

> <JCHEM_LOGP>
0.6044728586666668

> <ALOGPS_LOGS>
-2.70

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.58411739863908

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.035278644955276

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9835003881894058

> <JCHEM_POLAR_SURFACE_AREA>
85.01999999999998

> <JCHEM_REFRACTIVITY>
72.0927

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.96e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[2-(1H-indol-3-yl)acetamido]acetate

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0339908 (indole-3-acetyl-glycine)
Download
PDB for NP0339908 (indole-3-acetyl-glycine)
HEADER    PROTEIN                                 14-MAY-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   14-MAY-15         0                                  
HETATM    1  C   UNK     0      -4.145   1.591   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0      -5.652   1.911   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0      -6.422   0.578   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.391  -0.567   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -5.867  -2.031   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -7.374  -2.351   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -8.404  -1.207   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -7.928   0.258   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -3.984   0.060   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.651  -0.710   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.317   0.060   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0       0.017  -0.710   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0       1.350   0.060   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.684  -0.710   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       4.018   0.060   0.000  0.00  0.00           O-1
HETATM   16  O   UNK     0       2.684  -2.250   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      -1.317   1.600   0.000  0.00  0.00           O+0
CONECT    1    2    9                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4    8                                                  
CONECT    4    3    5    9                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    3                                                       
CONECT    9    4    1   10                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   17                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14                                                            
CONECT   17   11                                                            
MASTER        0    0    0    0    0    0    0    0   17    0   36    0
END

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3D PDB for NP0339908 (indole-3-acetyl-glycine)
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SMILES for NP0339908 (indole-3-acetyl-glycine)
[O-]C(=O)CNC(=O)CC1=CNC2=C1C=CC=C2
Download
INCHI for NP0339908 (indole-3-acetyl-glycine)
InChI=1S/C12H12N2O3/c15-11(14-7-12(16)17)5-8-6-13-10-4-2-1-3-9(8)10/h1-4,6,13H,5,7H2,(H,14,15)(H,16,17)/p-1
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View in JSmol
Synonyms
ValueSource
Indole-3-acetyl-glyMetaCyc
IAA-glyMetaCyc
Chemical FormulaC12H11N2O3
Average Mass231.2320 Da
Monoisotopic Mass231.07752 Da
IUPAC Name2-[2-(1H-indol-3-yl)acetamido]acetate
Traditional Name2-[2-(1H-indol-3-yl)acetamido]acetate
CAS Registry NumberNot Available
SMILES
[O-]C(=O)CNC(=O)CC1=CNC2=C1C=CC=C2
InChI Identifier
InChI=1S/C12H12N2O3/c15-11(14-7-12(16)17)5-8-6-13-10-4-2-1-3-9(8)10/h1-4,6,13H,5,7H2,(H,14,15)(H,16,17)/p-1
InChI KeyYDXXLJMIHMIOIF-UHFFFAOYSA-M
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 n-acyl-alpha amino acids. N-acyl-alpha amino acids are compounds containing an alpha amino acid which bears an acyl group at its terminal nitrogen atom.
KingdomOrganic compounds  
Super ClassOrganic acids and derivatives  
ClassCarboxylic acids and derivatives  
Sub ClassAmino acids, peptides, and analogues  
Direct ParentN-acyl-alpha amino acids  
Alternative Parents
Substituents
  • N-acyl-alpha-amino acid
    • 

  • 3-alkylindole
    • 

  • Indole
    • 

  • Indole or derivatives
    • 

  • Substituted pyrrole
    • 

  • Benzenoid
    • 

  • Pyrrole
    • 

  • Heteroaromatic compound
    • 

  • Secondary carboxylic acid amide
    • 

  • Carboxamide group
    • 

  • Monocarboxylic acid or derivatives
    • 

  • Carboxylic acid
    • 

  • Organoheterocyclic compound
    • 

  • Azacycle
    • 

  • Carbonyl group
    • 

  • Hydrocarbon derivative
    • 

  • Organic oxide
    • 

  • Organooxygen compound
    • 

  • Organonitrogen compound
    • 

  • Organopnictogen compound
    • 

  • Organic oxygen compound
    • 

  • Organic nitrogen compound
    • 

  • Organic anion
    • 

  • 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
logP0.8ALOGPS
logP0.6ChemAxon
logS-2.7ALOGPS
pKa (Strongest Acidic)4.04ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area85.02 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity72.09 m³·mol⁻¹ChemAxon
Polarizability22.76 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 IDFDB030926  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound6921768  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available