NP-MRD: Showing NP-Card for 2(3-indolyl)-2-oxazoline (NP0029702)

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Record Information

Version

2.0

Created at

2021-06-19 21:15:36 UTC

Updated at

2021-06-29 23:57:15 UTC

NP-MRD ID

NP0029702

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2(3-indolyl)-2-oxazoline

Provided By

JEOL Database JEOL Logo

Description

2(3-indolyl)-2-oxazoline is found in Rhizoctonia solani. 2(3-indolyl)-2-oxazoline was first documented in 2000 (Pedras, M. S. C., et al.). Based on a literature review very few articles have been published on 2-(3-indolyl)-2-oxazoline.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192123153D          

 24 26  0  0  0  0            999 V2000
   -2.1096   -0.9626   -1.4722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0663   -0.7561   -2.3693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2190    0.3504   -2.2351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4216    1.2683   -1.1807 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2314    2.4745   -0.7531 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3742    3.1510   -1.3240 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8635    4.2450   -0.8274 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0317    4.5031   -1.6752 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8622    3.5921   -2.8686 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9446    2.6050   -2.4311 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4553    2.9135    0.3672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4739    2.0420    0.6281 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4793    1.0278   -0.2993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3363   -0.0736   -0.4188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7578   -1.8276   -1.5917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9047   -1.4588   -3.1829 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5903    0.4940   -2.9452 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0859    5.5536   -1.9763 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9437    4.2603   -1.1186 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4330    4.1169   -3.7288 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8057    3.1289   -3.1714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2919    3.7806    0.9945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1315    2.1252    1.3910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1506   -0.2373    0.2795 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  4  3  2  0  0  0  0
 13 12  1  0  0  0  0
 12 11  1  0  0  0  0
 11  5  2  0  0  0  0
  5  4  1  0  0  0  0
  3  2  1  0  0  0  0
  5  6  1  0  0  0  0
  6 10  1  0  0  0  0
  4 13  1  0  0  0  0
  1 14  1  0  0  0  0
 14 13  2  0  0  0  0
 10  9  1  0  0  0  0
  9  8  1  0  0  0  0
  8  7  1  0  0  0  0
  7  6  2  0  0  0  0
  2 16  1  0  0  0  0
  1 15  1  0  0  0  0
 14 24  1  0  0  0  0
  3 17  1  0  0  0  0
 12 23  1  0  0  0  0
 11 22  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0029702

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]N1C([H])=C(C2=NC([H])([H])C([H])([H])O2)C2=C([H])C([H])=C([H])C([H])=C12

> <INCHI_IDENTIFIER>
InChI=1S/C11H10N2O/c1-2-4-10-8(3-1)9(7-13-10)11-12-5-6-14-11/h1-4,7,13H,5-6H2

> <INCHI_KEY>
QICKCSNPIWUMDS-UHFFFAOYSA-N

> <FORMULA>
C11H10N2O

> <MOLECULAR_WEIGHT>
186.214

> <EXACT_MASS>
186.07931295

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
20.226641214218816

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(4,5-dihydro-1,3-oxazol-2-yl)-1H-indole

> <ALOGPS_LOGP>
1.91

> <JCHEM_LOGP>
1.907230742

> <ALOGPS_LOGS>
-2.90

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.992434698620155

> <JCHEM_PKA_STRONGEST_BASIC>
4.042069169338864

> <JCHEM_POLAR_SURFACE_AREA>
37.379999999999995

> <JCHEM_REFRACTIVITY>
54.423500000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.37e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(4,5-dihydro-1,3-oxazol-2-yl)-1H-indole

> <JCHEM_VEBER_RULE>
1

$$$$

HEADER    PROTEIN                                 19-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUN-21         0                                  
HETATM    1  C   UNK     0      -2.110  -0.963  -1.472  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.066  -0.756  -2.369  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.219   0.350  -2.235  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.422   1.268  -1.181  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.231   2.474  -0.753  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.374   3.151  -1.324  0.00  0.00           C+0
HETATM    7  N   UNK     0       1.863   4.245  -0.827  0.00  0.00           N+0
HETATM    8  C   UNK     0       3.032   4.503  -1.675  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.862   3.592  -2.869  0.00  0.00           C+0
HETATM   10  O   UNK     0       1.945   2.605  -2.431  0.00  0.00           O+0
HETATM   11  C   UNK     0      -0.455   2.914   0.367  0.00  0.00           C+0
HETATM   12  N   UNK     0      -1.474   2.042   0.628  0.00  0.00           N+0
HETATM   13  C   UNK     0      -1.479   1.028  -0.299  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.336  -0.074  -0.419  0.00  0.00           C+0
HETATM   15  H   UNK     0      -2.758  -1.828  -1.592  0.00  0.00           H+0
HETATM   16  H   UNK     0      -0.905  -1.459  -3.183  0.00  0.00           H+0
HETATM   17  H   UNK     0       0.590   0.494  -2.945  0.00  0.00           H+0
HETATM   18  H   UNK     0       3.086   5.554  -1.976  0.00  0.00           H+0
HETATM   19  H   UNK     0       3.944   4.260  -1.119  0.00  0.00           H+0
HETATM   20  H   UNK     0       2.433   4.117  -3.729  0.00  0.00           H+0
HETATM   21  H   UNK     0       3.806   3.129  -3.171  0.00  0.00           H+0
HETATM   22  H   UNK     0      -0.292   3.781   0.995  0.00  0.00           H+0
HETATM   23  H   UNK     0      -2.131   2.125   1.391  0.00  0.00           H+0
HETATM   24  H   UNK     0      -3.151  -0.237   0.280  0.00  0.00           H+0
CONECT    1    2   14   15                                                  
CONECT    2    1    3   16                                                  
CONECT    3    4    2   17                                                  
CONECT    4    3    5   13                                                  
CONECT    5   11    4    6                                                  
CONECT    6    5   10    7                                                  
CONECT    7    8    6                                                       
CONECT    8    9    7   18   19                                             
CONECT    9   10    8   20   21                                             
CONECT   10    6    9                                                       
CONECT   11   12    5   22                                                  
CONECT   12   13   11   23                                                  
CONECT   13   12    4   14                                                  
CONECT   14    1   13   24                                                  
CONECT   15    1                                                            
CONECT   16    2                                                            
CONECT   17    3                                                            
CONECT   18    8                                                            
CONECT   19    8                                                            
CONECT   20    9                                                            
CONECT   21    9                                                            
CONECT   22   11                                                            
CONECT   23   12                                                            
CONECT   24   14                                                            
MASTER        0    0    0    0    0    0    0    0   24    0   52    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₁H₁₀N₂O

Average Mass

186.2140 Da

Monoisotopic Mass

186.07931 Da

IUPAC Name

3-(4,5-dihydro-1,3-oxazol-2-yl)-1H-indole

Traditional Name

3-(4,5-dihydro-1,3-oxazol-2-yl)-1H-indole

CAS Registry Number

Not Available

SMILES

[H]N1C([H])=C(C2=NC([H])([H])C([H])([H])O2)C2=C([H])C([H])=C([H])C([H])=C12

InChI Identifier

InChI=1S/C11H10N2O/c1-2-4-10-8(3-1)9(7-13-10)11-12-5-6-14-11/h1-4,7,13H,5-6H2

InChI Key

QICKCSNPIWUMDS-UHFFFAOYSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Rhizoctonia solani	JEOL database	Pedras, M. S. C., et al, Phytochemistry 53, 59 (2000)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as indoles. Indoles are compounds containing an indole moiety, which consists of pyrrole ring fused to benzene to form 2,3-benzopyrrole.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Indoles and derivatives

Sub Class

Indoles

Direct Parent

Indoles

Alternative Parents

Substituents

Indole
Substituted pyrrole
Benzenoid
Oxazoline
Pyrrole
Heteroaromatic compound
Azacycle
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Oxacycle
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Organooxygen compound
Organonitrogen compound
Hydrocarbon derivative
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
logP	1.91	ALOGPS
logP	1.91	ChemAxon
logS	-2.9	ALOGPS
pKa (Strongest Acidic)	13.99	ChemAxon
pKa (Strongest Basic)	4.04	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	37.38 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	54.42 m³·mol⁻¹	ChemAxon
Polarizability	20.23 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

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

2102744

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

2824561

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Pedras, M. S. C., et al. (2000). Pedras, M. S. C., et al, Phytochemistry 53, 59 (2000). Phytochem..

Showing NP-Card for 2(3-indolyl)-2-oxazoline (NP0029702)

MOL for NP0029702 (2(3-indolyl)-2-oxazoline)

3D MOL for NP0029702 (2(3-indolyl)-2-oxazoline)

3D SDF for NP0029702 (2(3-indolyl)-2-oxazoline)

3D-SDF for NP0029702 (2(3-indolyl)-2-oxazoline)

PDB for NP0029702 (2(3-indolyl)-2-oxazoline)

3D PDB for NP0029702 (2(3-indolyl)-2-oxazoline)

SMILES for NP0029702 (2(3-indolyl)-2-oxazoline)

INCHI for NP0029702 (2(3-indolyl)-2-oxazoline)

Structure for NP0029702 (2(3-indolyl)-2-oxazoline)

3D Structure for NP0029702 (2(3-indolyl)-2-oxazoline)