IMPPAT Phytochemical information: 
2-Acetyl-1-methylpyrrole

2-Acetyl-1-methylpyrrole
Summary

SMILES: CC(=O)c1cccn1C
InChI: InChI=1S/C7H9NO/c1-6(9)7-4-3-5-8(7)2/h3-5H,1-2H3
InChIKey: NZFLWVDXYUGFAV-UHFFFAOYSA-N
DeepSMILES: CC=O)ccccn5C
Scaffold Graph/Node/Bond level: c1cc[nH]c1
Scaffold Graph/Node level: C1CCNC1
Scaffold Graph level: C1CCCC1
Functional groups: cC(C)=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
Synonymous chemical names:
ethanone, 1-(1-methyl-1h-pyrrol-2-yl)-, ethanone,1-(1-methyl-1h-pyrrol-2-yl)-
External chemical identifiers:
CID:CID_61240; ChEBI:CHEBI:59982; ZINC:ZINC000001561741; FDASRS:6712EFN084; SureChEMBL:SCHEMBL80996; MolPort-001-769-953
Chemical structure download


2-Acetyl-1-methylpyrrole
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 123.16
Log P RDKit 1.23
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 7
Number of heavy atoms RDKit 9
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 2
Shape complexity RDKit 0.29
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


2-Acetyl-1-methylpyrrole
Drug-likeness properties
Property nameToolProperty value
Number of Lipinski’s rule of 5 violations RDKit 0
Lipinski’s rule of 5 RDKit Passed
Number of Ghose rule violations RDKit 3
Ghose rule RDKit Failed
Veber rule RDKit Good
Egan rule RDKit Good
GSK 4/400 rule RDKit Good
Pfizer 3/75 rule RDKit Bad
Weighted quantitative estimate of drug-likeness (QEDw) score RDKit 0.51


2-Acetyl-1-methylpyrrole
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 -6.57
Number of PAINS structural alerts SwissADME 0
Number of Brenk structural alerts SwissADME 0
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