benzyl 3-(1H-indol-3-yl)propanoate
PubChem CID: 13855378
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| Compound Synonyms | SCHEMBL4071928, AKOS000814910, NCGC00329868-01, AB01199969-03, Z13758694 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 42.1 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC(CCC1CCCCC1)CCC1CCC2CCCCC21 |
| Np Classifier Class | Simple indole alkaloids |
| Deep Smiles | O=CCCcc[nH]cc5cccc6)))))))))))OCcccccc6 |
| Heavy Atom Count | 21.0 |
| Classyfire Class | Indoles and derivatives |
| Scaffold Graph Node Level | OC(CCC1CNC2CCCCC12)OCC1CCCCC1 |
| Classyfire Subclass | Indolyl carboxylic acids and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 338.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | benzyl 3-(1H-indol-3-yl)propanoate |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 3.6 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C18H17NO2 |
| Scaffold Graph Node Bond Level | O=C(CCc1c[nH]c2ccccc12)OCc1ccccc1 |
| Inchi Key | FLEDMTNAZUAUSS-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 6.0 |
| Synonyms | indobine |
| Esol Class | Soluble |
| Functional Groups | COC(C)=O, c[nH]c |
| Compound Name | benzyl 3-(1H-indol-3-yl)propanoate |
| Exact Mass | 279.126 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 279.126 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 279.3 |
| 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/C18H17NO2/c20-18(21-13-14-6-2-1-3-7-14)11-10-15-12-19-17-9-5-4-8-16(15)17/h1-9,12,19H,10-11,13H2 |
| Smiles | C1=CC=C(C=C1)COC(=O)CCC2=CNC3=CC=CC=C32 |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Tryptophan alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Rauvolfia Serpentina (Plant) Rel Props:Reference:https://doi.org/10.1186/s12906-015-0683-7