cyclohexyl 3-(1H-indol-3-yl)propanoate
PubChem CID: 13946437
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| Compound Synonyms | AKOS001422263, Z242043130 |
|---|---|
| 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(CCC1CCC2CCCCC21)CC1CCCCC1 |
| Deep Smiles | O=COCCCCCC6)))))))CCcc[nH]cc5cccc6 |
| Heavy Atom Count | 20.0 |
| Classyfire Class | Indoles and derivatives |
| Scaffold Graph Node Level | OC(CCC1CNC2CCCCC12)OC1CCCCC1 |
| Classyfire Subclass | Indolyl carboxylic acids and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 325.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | cyclohexyl 3-(1H-indol-3-yl)propanoate |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 3.9 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C17H21NO2 |
| Scaffold Graph Node Bond Level | O=C(CCc1c[nH]c2ccccc12)OC1CCCCC1 |
| Inchi Key | WRQDMKSMJOELTQ-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 5.0 |
| Synonyms | indobinine |
| Esol Class | Soluble |
| Functional Groups | COC(C)=O, c[nH]c |
| Compound Name | cyclohexyl 3-(1H-indol-3-yl)propanoate |
| Exact Mass | 271.157 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 271.157 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 271.35 |
| 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/C17H21NO2/c19-17(20-14-6-2-1-3-7-14)11-10-13-12-18-16-9-5-4-8-15(13)16/h4-5,8-9,12,14,18H,1-3,6-7,10-11H2 |
| Smiles | C1CCC(CC1)OC(=O)CCC2=CNC3=CC=CC=C32 |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
- 1. Outgoing r'ship
FOUND_INto/from Rauvolfia Serpentina (Plant) Rel Props:Reference:https://doi.org/10.1186/s12906-015-0683-7