Np mrd loader

Showing NP-Card for 3-[(5-Methyl-2-furanyl)methyl]-1H-pyrrole (NP0337789)

Jump To Section:
IdentificationSpectraBioTaxonomyChemoTaxonomyPhysical propertiesLinksReferencesXML
Record Information
Version2.0
Created at2024-09-11 12:29:00 UTC
Updated at2024-09-11 12:29:00 UTC
NP-MRD IDNP0337789
Secondary Accession NumbersNone
Natural Product Identification
Common Name3-[(5-Methyl-2-furanyl)methyl]-1H-pyrrole
Description3-[(5-Methyl-2-furanyl)methyl]-1H-pyrrole, also known as 2-methyl-5-(3-pyrrolylmethyl)furan or 3-(5-methylfurfuryl)pyrrole, belongs to the class of organic compounds known as substituted pyrroles. These are heterocyclic compounds containing a pyrrole ring substituted at one or more positions. 3-[(5-Methyl-2-furanyl)methyl]-1H-pyrrole is an extremely weak basic (essentially neutral) compound (based on its pKa). Putative proline-derived Maillard product formed in model reactions with 1-pyrroline and 5-methylfurfural.
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0337789 (3-[(5-Methyl-2-furanyl)methyl]-1H-pyrrole)


  Mrv0541 05061311352D          

 12 13  0  0  0  0            999 V2000
   -1.4053    1.5931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0953    2.2606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1596    3.0452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3086    5.5881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1155    5.7596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5078    4.3551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9760    4.4321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9203    2.2606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2223    4.7676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5078    3.5301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5280    5.0452    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1753    3.0452    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  5  4  2  0  0  0  0
  8  1  1  0  0  0  0
  8  2  2  0  0  0  0
  9  4  1  0  0  0  0
  9  6  1  0  0  0  0
  9  7  2  0  0  0  0
 10  3  2  0  0  0  0
 10  6  1  0  0  0  0
 11  5  1  0  0  0  0
 11  7  1  0  0  0  0
 12  8  1  0  0  0  0
 12 10  1  0  0  0  0
M  END
Download

3D MOL for NP0337789 (3-[(5-Methyl-2-furanyl)methyl]-1H-pyrrole)

Download
3D SDF for NP0337789 (3-[(5-Methyl-2-furanyl)methyl]-1H-pyrrole)

  Mrv0541 05061311352D          

 12 13  0  0  0  0            999 V2000
   -1.4053    1.5931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0953    2.2606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1596    3.0452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3086    5.5881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1155    5.7596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5078    4.3551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9760    4.4321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9203    2.2606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2223    4.7676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5078    3.5301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5280    5.0452    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1753    3.0452    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  5  4  2  0  0  0  0
  8  1  1  0  0  0  0
  8  2  2  0  0  0  0
  9  4  1  0  0  0  0
  9  6  1  0  0  0  0
  9  7  2  0  0  0  0
 10  3  2  0  0  0  0
 10  6  1  0  0  0  0
 11  5  1  0  0  0  0
 11  7  1  0  0  0  0
 12  8  1  0  0  0  0
 12 10  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0337789

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1=CC=C(CC2=CNC=C2)O1

> <INCHI_IDENTIFIER>
InChI=1S/C10H11NO/c1-8-2-3-10(12-8)6-9-4-5-11-7-9/h2-5,7,11H,6H2,1H3

> <INCHI_KEY>
WKJYTIFWOMZIGZ-UHFFFAOYSA-N

> <FORMULA>
C10H11NO

> <MOLECULAR_WEIGHT>
161.2004

> <EXACT_MASS>
161.084063979

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
17.96333130825684

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-[(5-methylfuran-2-yl)methyl]-1H-pyrrole

> <ALOGPS_LOGP>
2.56

> <JCHEM_LOGP>
2.2488244626666667

> <ALOGPS_LOGS>
-2.70

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.90892653939666

> <JCHEM_PKA_STRONGEST_BASIC>
-2.389219017906914

> <JCHEM_POLAR_SURFACE_AREA>
28.93

> <JCHEM_REFRACTIVITY>
48.24859999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.24e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[(5-methylfuran-2-yl)methyl]-1H-pyrrole

> <JCHEM_VEBER_RULE>
1

$$$$

Download
3D-SDF for NP0337789 (3-[(5-Methyl-2-furanyl)methyl]-1H-pyrrole)
Download
PDB for NP0337789 (3-[(5-Methyl-2-furanyl)methyl]-1H-pyrrole)
HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      -2.623   2.974   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.178   4.220   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.298   5.684   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.443  10.431   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.949  10.751   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.948   8.130   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.689   8.273   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.718   4.220   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.282   8.900   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.948   6.590   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0      -4.719   9.418   0.000  0.00  0.00           N+0
HETATM   12  O   UNK     0      -2.194   5.684   0.000  0.00  0.00           O+0
CONECT    1    8                                                            
CONECT    2    3    8                                                       
CONECT    3    2   10                                                       
CONECT    4    5    9                                                       
CONECT    5    4   11                                                       
CONECT    6    9   10                                                       
CONECT    7    9   11                                                       
CONECT    8    1    2   12                                                  
CONECT    9    4    6    7                                                  
CONECT   10    3    6   12                                                  
CONECT   11    5    7                                                       
CONECT   12    8   10                                                       
MASTER        0    0    0    0    0    0    0    0   12    0   26    0
END

Download
3D PDB for NP0337789 (3-[(5-Methyl-2-furanyl)methyl]-1H-pyrrole)
Download
SMILES for NP0337789 (3-[(5-Methyl-2-furanyl)methyl]-1H-pyrrole)
CC1=CC=C(CC2=CNC=C2)O1
Download
INCHI for NP0337789 (3-[(5-Methyl-2-furanyl)methyl]-1H-pyrrole)
InChI=1S/C10H11NO/c1-8-2-3-10(12-8)6-9-4-5-11-7-9/h2-5,7,11H,6H2,1H3
Download
View in JSmol
Synonyms
ValueSource
2-Methyl-5-(3-pyrrolylmethyl)furanChEBI
3-(5-Methylfurfuryl)pyrroleHMDB
Chemical FormulaC10H11NO
Average Mass161.2004 Da
Monoisotopic Mass161.08406 Da
IUPAC Name3-[(5-methylfuran-2-yl)methyl]-1H-pyrrole
Traditional Name3-[(5-methylfuran-2-yl)methyl]-1H-pyrrole
CAS Registry NumberNot Available
SMILES
CC1=CC=C(CC2=CNC=C2)O1
InChI Identifier
InChI=1S/C10H11NO/c1-8-2-3-10(12-8)6-9-4-5-11-7-9/h2-5,7,11H,6H2,1H3
InChI KeyWKJYTIFWOMZIGZ-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 substituted pyrroles. These are heterocyclic compounds containing a pyrrole ring substituted at one or more positions.
KingdomOrganic compounds  
Super ClassOrganoheterocyclic compounds  
ClassPyrroles  
Sub ClassSubstituted pyrroles  
Direct ParentSubstituted pyrroles  
Alternative Parents
Substituents
  • Substituted pyrrole
    • 

  • Heteroaromatic compound
    • 

  • Furan
    • 

  • Oxacycle
    • 

  • Azacycle
    • 

  • Organic nitrogen compound
    • 

  • Organic oxygen compound
    • 

  • Organopnictogen compound
    • 

  • Hydrocarbon derivative
    • 

  • Organooxygen compound
    • 

  • Organonitrogen compound
    • 

  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic 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
logP2.56ALOGPS
logP2.25ChemAxon
logS-2.7ALOGPS
pKa (Strongest Acidic)17.91ChemAxon
pKa (Strongest Basic)-2.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area28.93 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity48.25 m³·mol⁻¹ChemAxon
Polarizability17.96 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0040042  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB019729  
KNApSAcK IDNot Available
Chemspider ID30777403  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound55297595  
PDB IDNot Available
ChEBI ID134432  
Good Scents IDNot Available
References
General ReferencesNot Available