IMPPAT Phytochemical information: 
1-Methylpyrrole-2-carboxaldehyde

1-Methylpyrrole-2-carboxaldehyde
Summary

SMILES: O=Cc1cccn1C
InChI: InChI=1S/C6H7NO/c1-7-4-2-3-6(7)5-8/h2-5H,1H3
InChIKey: OUKQTRFCDKSEPL-UHFFFAOYSA-N
DeepSMILES: O=Cccccn5C
Scaffold Graph/Node/Bond level: c1cc[nH]c1
Scaffold Graph/Node level: C1CCNC1
Scaffold Graph level: C1CCCC1
Functional groups: cC=O; cn(C)c
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Organic oxygen compounds
ClassyFire Class: Organooxygen compounds
ClassyFire Subclass: Carbonyl compounds
NP Classifier Biosynthetic pathway: Alkaloids
NP Classifier Superclass: Proline alkaloids
NP Classifier Class: Pyrrole alkaloids
Synonymous chemical names:
1-methyl-2-formyl-pyrrole, 1-methyc2-pyrrolecarboxaldehyde
External chemical identifiers:
CID:CID_14504; ChEMBL:CHEMBL2229659; ZINC:ZINC000000130187; FDASRS:M0HYH3D7SX; SureChEMBL:SCHEMBL260478; MolPort-000-142-239
Chemical structure download


1-Methylpyrrole-2-carboxaldehyde
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 109.13
Log P RDKit 0.84
Topological polar surface area (Å2) RDKit 22
Number of hydrogen bond acceptors RDKit 2
Number of hydrogen bond donors RDKit 0
Number of carbon atoms RDKit 6
Number of heavy atoms RDKit 8
Number of heteroatoms RDKit 2
Number of nitrogen atoms RDKit 1
Number of sulfur atoms RDKit 0
Number of chiral carbon atoms RDKit 0
Stereochemical complexity RDKit 0
Number of sp hybridized carbon atoms RDKit 0
Number of sp2 hybridized carbon atoms RDKit 5
Number of sp3 hybridized carbon atoms RDKit 1
Shape complexity RDKit 0.17
Number of rotatable bonds RDKit 1
Number of aliphatic carbocycles RDKit 0
Number of aliphatic heterocycles RDKit 0
Number of aliphatic rings RDKit 0
Number of aromatic carbocycles RDKit 0
Number of aromatic heterocycles RDKit 1
Number of aromatic rings RDKit 1
Total number of rings RDKit 1
Number of saturated carbocycles RDKit 0
Number of saturated heterocycles RDKit 0
Number of saturated rings RDKit 0
Number of Smallest Set of Smallest Rings (SSSR) RDKit 1


1-Methylpyrrole-2-carboxaldehyde
Drug-likeness properties
Property nameToolProperty value
Number of Lipinski’s rule of 5 violations RDKit 0
Lipinski’s rule of 5 filter RDKit Passed
Number of Ghose filter violations RDKit 3
Ghose filter RDKit Failed
Veber filter RDKit Good
Pfizer 3/75 filter RDKit Bad
GSK 4/400 filter RDKit Good
Weighted quantitative estimate of drug-likeness (QEDw) score RDKit 0.489585


1-Methylpyrrole-2-carboxaldehyde
ADME properties
Property nameToolProperty value
Bioavailability score SwissADME 0.55
Solubility class [ESOL] SwissADME Very soluble
Solubility class [Silicos-IT] SwissADME Soluble
Blood Brain Barrier permeation SwissADME Yes
Gastrointestinal absorption SwissADME High
Log Kp (Skin permeation, cm/s) SwissADME -6.64
Number of PAINS structural alerts SwissADME 0
Number of Brenk structural alerts SwissADME 1
CYP1A2 inhibitor SwissADME No
CYP2C19 inhibitor SwissADME No
CYP2C9 inhibitor SwissADME No
CYP2D6 inhibitor SwissADME No
CYP3A4 inhibitor SwissADME No
P-glycoprotein substrate SwissADME No