methyl 2-[3-[2-(5-ethyl-3,6-dihydro-2H-pyridin-1-yl)ethyl]-1H-indol-2-yl]prop-2-enoate
PubChem CID: 101967023
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| Ghose Rule | True |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 45.3 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC(CCC2CCC3CCCCC32)CC1 |
| Np Classifier Class | Simple indole alkaloids |
| Deep Smiles | COC=O)C=C)c[nH]ccc5CCNCCC=CC6)CC))))))))))cccc6 |
| Heavy Atom Count | 25.0 |
| Classyfire Class | Indoles and derivatives |
| Scaffold Graph Node Level | C1CCN(CCC2CNC3CCCCC23)CC1 |
| Classyfire Subclass | Tryptamines and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 528.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | methyl 2-[3-[2-(5-ethyl-3,6-dihydro-2H-pyridin-1-yl)ethyl]-1H-indol-2-yl]prop-2-enoate |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 3.8 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C21H26N2O2 |
| Scaffold Graph Node Bond Level | C1=CCN(CCc2c[nH]c3ccccc23)CC1 |
| Inchi Key | WWMXJSGSUURDQK-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 7.0 |
| Synonyms | secodine |
| Esol Class | Moderately soluble |
| Functional Groups | CC=C(C)C, CN(C)C, cC(=C)C(=O)OC, c[nH]c |
| Compound Name | methyl 2-[3-[2-(5-ethyl-3,6-dihydro-2H-pyridin-1-yl)ethyl]-1H-indol-2-yl]prop-2-enoate |
| Exact Mass | 338.199 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 338.199 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 338.4 |
| 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/C21H26N2O2/c1-4-16-8-7-12-23(14-16)13-11-18-17-9-5-6-10-19(17)22-20(18)15(2)21(24)25-3/h5-6,8-10,22H,2,4,7,11-14H2,1,3H3 |
| Smiles | CCC1=CCCN(C1)CCC2=C(NC3=CC=CC=C32)C(=C)C(=O)OC |
| 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 Catharanthus Roseus (Plant) Rel Props:Reference:https://doi.org/10.1093/database/bav075