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Showing NP-Card for 3-(2-Furanylmethyl)-1H-pyrrole (NP0338355)

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Record Information
Version2.0
Created at2024-09-11 15:02:49 UTC
Updated at2024-09-11 15:02:49 UTC
NP-MRD IDNP0338355
Secondary Accession NumbersNone
Natural Product Identification
Common Name3-(2-Furanylmethyl)-1H-pyrrole
Description3-(2-Furanylmethyl)-1H-pyrrole, also known as 3-furfurylpyrrole, 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-(2-Furanylmethyl)-1H-pyrrole is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0338355 (3-(2-Furanylmethyl)-1H-pyrrole)


  Mrv0541 05061311342D          

 11 12  0  0  0  0            999 V2000
   -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
   -0.9203    2.2606    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
   -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
  2  1  1  0  0  0  0
  4  3  2  0  0  0  0
  5  1  2  0  0  0  0
  8  3  1  0  0  0  0
  8  6  1  0  0  0  0
  8  7  2  0  0  0  0
  9  2  2  0  0  0  0
  9  6  1  0  0  0  0
 10  4  1  0  0  0  0
 10  7  1  0  0  0  0
 11  5  1  0  0  0  0
 11  9  1  0  0  0  0
M  END
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3D MOL for NP0338355 (3-(2-Furanylmethyl)-1H-pyrrole)

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3D SDF for NP0338355 (3-(2-Furanylmethyl)-1H-pyrrole)

  Mrv0541 05061311342D          

 11 12  0  0  0  0            999 V2000
   -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
   -0.9203    2.2606    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
   -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
  2  1  1  0  0  0  0
  4  3  2  0  0  0  0
  5  1  2  0  0  0  0
  8  3  1  0  0  0  0
  8  6  1  0  0  0  0
  8  7  2  0  0  0  0
  9  2  2  0  0  0  0
  9  6  1  0  0  0  0
 10  4  1  0  0  0  0
 10  7  1  0  0  0  0
 11  5  1  0  0  0  0
 11  9  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0338355

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C(C1=CC=CO1)C1=CNC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C9H9NO/c1-2-9(11-5-1)6-8-3-4-10-7-8/h1-5,7,10H,6H2

> <INCHI_KEY>
JDTQSHKXSIWHGV-UHFFFAOYSA-N

> <FORMULA>
C9H9NO

> <MOLECULAR_WEIGHT>
147.1739

> <EXACT_MASS>
147.068413915

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
15.68968300925927

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-(furan-2-ylmethyl)-1H-pyrrole

> <ALOGPS_LOGP>
2.20

> <JCHEM_LOGP>
2.0492631396666665

> <ALOGPS_LOGS>
-1.96

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.901441850860195

> <JCHEM_PKA_STRONGEST_BASIC>
-2.815758033521078

> <JCHEM_POLAR_SURFACE_AREA>
28.93

> <JCHEM_REFRACTIVITY>
43.09889999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.63e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(furan-2-ylmethyl)-1H-pyrrole

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0338355 (3-(2-Furanylmethyl)-1H-pyrrole)
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PDB for NP0338355 (3-(2-Furanylmethyl)-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      -0.178   4.220   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.298   5.684   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.443  10.431   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.949  10.751   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.718   4.220   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      -2.282   8.900   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.948   6.590   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0      -4.719   9.418   0.000  0.00  0.00           N+0
HETATM   11  O   UNK     0      -2.194   5.684   0.000  0.00  0.00           O+0
CONECT    1    2    5                                                       
CONECT    2    1    9                                                       
CONECT    3    4    8                                                       
CONECT    4    3   10                                                       
CONECT    5    1   11                                                       
CONECT    6    8    9                                                       
CONECT    7    8   10                                                       
CONECT    8    3    6    7                                                  
CONECT    9    2    6   11                                                  
CONECT   10    4    7                                                       
CONECT   11    5    9                                                       
MASTER        0    0    0    0    0    0    0    0   11    0   24    0
END

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3D PDB for NP0338355 (3-(2-Furanylmethyl)-1H-pyrrole)
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SMILES for NP0338355 (3-(2-Furanylmethyl)-1H-pyrrole)
C(C1=CC=CO1)C1=CNC=C1
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INCHI for NP0338355 (3-(2-Furanylmethyl)-1H-pyrrole)
InChI=1S/C9H9NO/c1-2-9(11-5-1)6-8-3-4-10-7-8/h1-5,7,10H,6H2
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Synonyms
ValueSource
3-FurfurylpyrroleHMDB
Chemical FormulaC9H9NO
Average Mass147.1739 Da
Monoisotopic Mass147.06841 Da
IUPAC Name3-(furan-2-ylmethyl)-1H-pyrrole
Traditional Name3-(furan-2-ylmethyl)-1H-pyrrole
CAS Registry NumberNot Available
SMILES
C(C1=CC=CO1)C1=CNC=C1
InChI Identifier
InChI=1S/C9H9NO/c1-2-9(11-5-1)6-8-3-4-10-7-8/h1-5,7,10H,6H2
InChI KeyJDTQSHKXSIWHGV-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
logP2.2ALOGPS
logP2.05ChemAxon
logS-2ALOGPS
pKa (Strongest Acidic)17.9ChemAxon
pKa (Strongest Basic)-2.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area28.93 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity43.1 m³·mol⁻¹ChemAxon
Polarizability15.69 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0040011  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB019693  
KNApSAcK IDNot Available
Chemspider ID30777391  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound14363437  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available