NP-MRD: Showing NP-Card for Trachycladindole J (NP0331211)

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Record Information

Version

2.0

Created at

2022-12-13 18:08:00 UTC

Updated at

2024-09-03 04:14:54 UTC

NP-MRD ID

NP0331211

Natural Product DOI

https://doi.org/10.57994/0083

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Trachycladindole J

Description

5-Bromo-3-(2-imino-1,3-dimethyl-2,3-dihydro-1H-imidazol-4-yl)-1H-indole-2-carboxylic acid belongs to the class of organic compounds known as indolecarboxylic acids and derivatives. Indolecarboxylic acids and derivatives are compounds containing a carboxylic acid group (or a derivative thereof) linked to an indole. Based on a literature review very few articles have been published on 5-bromo-3-(2-imino-1,3-dimethyl-2,3-dihydro-1H-imidazol-4-yl)-1H-indole-2-carboxylic acid.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652312132219082D          

 21 23  0  0  0  0            999 V2000
   -0.5683   -3.7149    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.0992   -3.2299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0992   -2.4049    0.0000 N   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 C   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
   -0.1712   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837    0.0165    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.5837   -1.4124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -0.0305    0.0000 N   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
    4.0668   -1.5229    0.0000 Br  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
    1.3687   -2.8174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838   -3.4849    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -4.2695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5683   -1.9200    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  1  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  1  0  0  0  0
  7  9  2  0  0  0  0
  6 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 11 17  1  0  0  0  0
  5 17  1  0  0  0  0
  4 18  2  0  0  0  0
 18 19  1  0  0  0  0
  2 19  1  0  0  0  0
 19 20  1  0  0  0  0
  3 21  1  0  0  0  0
M  CHG  2   1   1   8  -1
M  END
> <DATABASE_ID>
NP0331211

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CN1C=C(N(C)C1=[NH2+])C1=C(NC2=CC=C(Br)C=C12)C([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C14H13BrN4O2/c1-18-6-10(19(2)14(18)16)11-8-5-7(15)3-4-9(8)17-12(11)13(20)21/h3-6,16-17H,1-2H3,(H,20,21)

> <INCHI_KEY>
DCSGLSXOAIFDIY-UHFFFAOYSA-N

> <FORMULA>
C14H13BrN4O2

> <MOLECULAR_WEIGHT>
349.188

> <EXACT_MASS>
348.022189

$$$$

HEADER    PROTEIN                                 13-DEC-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   13-DEC-22         0                                  
HETATM    1  N   UNK     0      -1.061  -6.934   0.000  0.00  0.00           N+1
HETATM    2  C   UNK     0       0.185  -6.029   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0       0.185  -4.489   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0       1.650  -4.013   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.126  -2.549   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.220  -1.303   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.320  -1.303   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -1.090   0.031   0.000  0.00  0.00           O-1
HETATM    9  O   UNK     0      -1.090  -2.637   0.000  0.00  0.00           O+0
HETATM   10  N   UNK     0       2.126  -0.057   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0       3.590  -0.533   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.924   0.237   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.258  -0.533   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.258  -2.073   0.000  0.00  0.00           C+0
HETATM   15 Br   UNK     0       7.591  -2.843   0.000  0.00  0.00          Br+0
HETATM   16  C   UNK     0       4.924  -2.843   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.590  -2.073   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.555  -5.259   0.000  0.00  0.00           C+0
HETATM   19  N   UNK     0       1.650  -6.505   0.000  0.00  0.00           N+0
HETATM   20  C   UNK     0       2.126  -7.970   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.061  -3.584   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   19                                                  
CONECT    3    2    4   21                                                  
CONECT    4    3    5   18                                                  
CONECT    5    4    6   17                                                  
CONECT    6    5    7   10                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7                                                            
CONECT   10    6   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   17                                                       
CONECT   17   16   11    5                                                  
CONECT   18    4   19                                                       
CONECT   19   18    2   20                                                  
CONECT   20   19                                                            
CONECT   21    3                                                            
MASTER        0    0    0    0    0    0    0    0   21    0   46    0
END

View in JSmol

Synonyms

Value	Source
5-Bromo-3-(2-imino-1,3-dimethyl-2,3-dihydro-1H-imidazol-4-yl)-1H-indole-2-carboxylate	Generator

Chemical Formula

C₁₄H₁₃BrN₄O₂

Average Mass

349.1880 Da

Monoisotopic Mass

348.02219 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CN1C=C(N(C)C1=[NH2+])C1=C(NC2=CC=C(Br)C=C12)C([O-])=O

InChI Identifier

InChI=1S/C14H13BrN4O2/c1-18-6-10(19(2)14(18)16)11-8-5-7(15)3-4-9(8)17-12(11)13(20)21/h3-6,16-17H,1-2H3,(H,20,21)

InChI Key

DCSGLSXOAIFDIY-UHFFFAOYSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CD3OD, experimental)	a.salim@uq.edu.au	Not Available	Not Available	2022-12-13	View Spectrum
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 600 MHz, CD3OD, experimental)	a.salim@uq.edu.au	Not Available	Not Available	2022-12-13	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, CD3OD, experimental)	a.salim@uq.edu.au	Not Available	Not Available	2022-12-13	View Spectrum
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, CD3OD, experimental)	a.salim@uq.edu.au	Not Available	Not Available	2022-12-13	View Spectrum
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, CD3OD, experimental)	a.salim@uq.edu.au	Not Available	Not Available	2022-12-13	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CD3OD, experimental)	a.salim@uq.edu.au	Not Available	Not Available	2022-12-13	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CD3OD, experimental)	a.salim@uq.edu.au	Not Available	Not Available	2022-12-13	View Spectrum

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as indolecarboxylic acids and derivatives. Indolecarboxylic acids and derivatives are compounds containing a carboxylic acid group (or a derivative thereof) linked to an indole.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Indoles and derivatives

Sub Class

Indolecarboxylic acids and derivatives

Direct Parent

Indolecarboxylic acids and derivatives

Alternative Parents

Substituents

Indolecarboxylic acid derivative
Indole
Pyrrole-2-carboxylic acid or derivatives
Pyrrole-2-carboxylic acid
Imidazolyl carboxylic acid derivative
Benzenoid
Substituted pyrrole
N-substituted imidazole
Aryl halide
Aryl bromide
Heteroaromatic compound
Pyrrole
Imidazole
Azole
Carboxylic acid salt
Azacycle
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organic salt
Organic zwitterion
Organooxygen compound
Organonitrogen compound
Organobromide
Organohalogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

101935278

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Trachycladindole J (NP0331211)

MOL for NP0331211 (Trachycladindole J)

3D MOL for NP0331211 (Trachycladindole J)

3D SDF for NP0331211 (Trachycladindole J)

3D-SDF for NP0331211 (Trachycladindole J)

PDB for NP0331211 (Trachycladindole J)

3D PDB for NP0331211 (Trachycladindole J)

SMILES for NP0331211 (Trachycladindole J)

INCHI for NP0331211 (Trachycladindole J)

Structure for NP0331211 (Trachycladindole J)

3D Structure for NP0331211 (Trachycladindole J)