3-Phenyl-1-(pyrrol-1-yl)propan-1-one
PubChem CID: 11074385
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | 3-Phenyl-1-(pyrrol-1-yl)propan-1-one, 112448-69-8, N-(3-Phenylpropanoyl)pyrrole, 3-phenyl-1-pyrrol-1-ylpropan-1-one, 3-phenyl-1-(1H-pyrrol-1-yl)propan-1-one, SCHEMBL2425483, HY-N1866, MEA44869, AKOS025287911, FS-8681, DA-70006, 3-Phenyl-1-(1H-pyrrol-1-yl)-1-propanone, CS-0017736, F92971 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 22.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC(CCC1CCCCC1)C1CCCC1 |
| Deep Smiles | O=Cncccc5)))))CCcccccc6 |
| Heavy Atom Count | 15.0 |
| Classyfire Class | Pyrroles |
| Scaffold Graph Node Level | OC(CCC1CCCCC1)N1CCCC1 |
| Classyfire Subclass | Substituted pyrroles |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 203.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3-phenyl-1-pyrrol-1-ylpropan-1-one |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 2.4 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C13H13NO |
| Scaffold Graph Node Bond Level | O=C(CCc1ccccc1)n1cccc1 |
| Inchi Key | NALOIBRUQZVZKV-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | n-(3-phenylpropanoyl)pyrrole |
| Esol Class | Soluble |
| Functional Groups | cn(c)C(C)=O |
| Compound Name | 3-Phenyl-1-(pyrrol-1-yl)propan-1-one |
| Exact Mass | 199.1 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 199.1 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 199.25 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C13H13NO/c15-13(14-10-4-5-11-14)9-8-12-6-2-1-3-7-12/h1-7,10-11H,8-9H2 |
| Smiles | C1=CC=C(C=C1)CCC(=O)N2C=CC=C2 |
| Np Classifier Biosynthetic Pathway | Alkaloids, Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
- 1. Outgoing r'ship
FOUND_INto/from Piper Sarmentosum (Plant) Rel Props:Reference:ISBN:9788185042138