methyl (3E)-3-ethylidene-4-[1-[3-(methoxymethyl)-1H-indol-2-yl]ethenyl]piperidine-1-carboxylate
PubChem CID: 101844701
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| Ghose Rule | True |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 54.6 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCCCC1C(C)C1CC2CCCCC2C1 |
| Np Classifier Class | Piperidine alkaloids |
| Deep Smiles | COCcc[nH]cc5cccc6)))))))C=C)CCCNC/C/6=C/C))))C=O)OC |
| Heavy Atom Count | 26.0 |
| Classyfire Class | Indoles and derivatives |
| Scaffold Graph Node Level | CC1CNCCC1C(C)C1CC2CCCCC2N1 |
| Classyfire Subclass | Indoles |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 559.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | methyl (3E)-3-ethylidene-4-[1-[3-(methoxymethyl)-1H-indol-2-yl]ethenyl]piperidine-1-carboxylate |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 3.3 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C21H26N2O3 |
| Scaffold Graph Node Bond Level | C=C1CNCCC1C(=C)c1cc2ccccc2[nH]1 |
| Inchi Key | WNPGPJRHDMTHIO-WCSRMQSCSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 5.0 |
| Synonyms | flabelliformine |
| Esol Class | Soluble |
| Functional Groups | C/C=C(C)C, COC, COC(=O)N(C)C, cC(=C)C, c[nH]c |
| Compound Name | methyl (3E)-3-ethylidene-4-[1-[3-(methoxymethyl)-1H-indol-2-yl]ethenyl]piperidine-1-carboxylate |
| Exact Mass | 354.194 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 354.194 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 354.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C21H26N2O3/c1-5-15-12-23(21(24)26-4)11-10-16(15)14(2)20-18(13-25-3)17-8-6-7-9-19(17)22-20/h5-9,16,22H,2,10-13H2,1,3-4H3/b15-5- |
| Smiles | C/C=C\1/CN(CCC1C(=C)C2=C(C3=CC=CC=C3N2)COC)C(=O)OC |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Np Classifier Superclass | Lysine alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Lycopodium Clavatum (Plant) Rel Props:Reference:https://doi.org/10.2174/0929867033456729 - 2. Outgoing r'ship
FOUND_INto/from Lycopodium Obscurum (Plant) Rel Props:Reference:ISBN:9788172362461