N-(2-methylpropyl)-5-Methylpyrrole-2-carboxaldehyde

  • GreenMolBD CID : 66
  • Molecular Formula : C10H15NO
  • Molecular Weight : 165.236
  • Exact Molecular Mass : 165.115
  • IUPAC Name : 5-methyl-1-(2-methylpropyl)pyrrole-2-carbaldehyde
  • InChI : InChI=1S/C10H15NO/c1-8(2)6-11-9(3)4-5-10(11)7-12/h4-5,7-8H,6H2,1-3H3
  • InChI Key : YEIYSWAXMWCAHY-UHFFFAOYSA-N
  • Canonical SMILES : CC1=CC=C(N1CC(C)C)C=O
  • Isomeric SMILES : Cc1ccc(n1CC(C)C)C=O
  • Cross Reference  Pubchem

1. Classification

1.1. Description

This compound belongs to the class of organic compounds known as aryl-aldehydes. These are compounds containing an aldehyde group directly attached to an aromatic ring.

1.2. Taxonomy Tree

1.3. Alternative Parent

Substituted pyrroles; Heteroaromatic compounds; Azacyclic compounds; Organopnictogen compounds; Organonitrogen compounds; Organic oxides; Hydrocarbon derivatives;

1.4. Molecular Framework

Aromatic heteromonocyclic compounds

1.5. Substituents

Aryl-aldehyde; Substituted pyrrole; Heteroaromatic compound; Pyrrole; Azacycle; Organoheterocyclic compound; Organic nitrogen compound; Organopnictogen compound; Organic oxide; Hydrocarbon derivative; Organonitrogen compound; Aromatic heteromonocyclic compound

2. Physical Properties

SlogP TPSA HBD HBA nHA nRB nAA nAB SMR vdw_vol vdw_area Density
2.53142 22 0 2 12 3 5 5 4.95995 251.57 203.397 0.656819

3. Quantum Information

Heat of Formation Dipole Moment Electronegativity Homo Lumo Hardness
-59.516508 4.7 -4.442 -8.92987 0.04609 4.488

4. Compound Reactivity

DLP nRFG nLMR
2 0 1

5. Topkat Properties

WOE Prediction Ames Prediction DTP Prediction Rat Oral LD50 (g/kg body weight) Rat Inhalational LC50 (mg/m3/h) Chronic LOAEL (g/kg body weight) Skin Irritancy Skin Sensitization Ocular Irritancy Aerobic Biodegradability Prediction Fathead Minnow LC50 (g/l) Daphnia EC50 (mg/l)
Non-Carcinogen Non-Mutagen Non-Toxic 0.944109 13014.7 0.0340237 Mild Strong Severe Degradable 0.00326303 74.5945

6. Drug-Likeliness Test

Lipinski's rule of five Jorgensen's rule of three Goshe filter Veber filter PAINS1 PAINS2 PAINS3
Yes Yes Yes Yes Yes Yes Yes

7. Synonyms

Name
5-Methyl-1-(2-methylpropyl)-1H-pyrrole-2-carbaldehyde
66054-34-0
CTK8J9018
DTXSID90701670
YEIYSWAXMWCAHY-UHFFFAOYSA-N
5-methyl-1-(2-methylpropyl)pyrrole-2-carbaldehyde
5-methyl-1-(2-methylpropyl)-1H-pyrrole-2-carboxaldehyde
N-(2-methylpropyl)-5-Methylpyrrole-2-carboxaldehyde

8. Compound in Different Plants

Compound Name Plant Name Compound in Plant Parts Ref
N-(2-methylpropyl)-5-Methylpyrrole-2-carboxaldehyde
Abelmoschus esculentus (L.) Moench Pod 3

9. Targets

ID Target Name Gene Symbol Organism Protein Crystal Complex Activity Values Reference
Potency (nM) Ki (nM) IC50 (nM) Kd (nM) EC50 (nM) kon (M-1-s-1) koff (s-1) Biological Assay DOI Article PMID PubChem AID

10. Chemical Vendors

SID Source Name Source URL Source Detail Registry ID Source Record URL
163173911ChemTikSource URLSource DetailCTK8J9018Source Record URL
349223563Chemieliva Pharmaceutical Co., LtdSource URLSource DetailPBCM0741709Source Record URL
343238849Chem-Space.com DatabaseSource URLSource DetailCSC010624455Source Record URL