Borreline
PubChem CID: 441996
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| Compound Synonyms | BORRELINE, 64643-94-3, [(2S,3R)-3-ethenyl-3,5-dimethyl-2,4-dihydropyrrol-2-yl]-(1H-indol-3-yl)methanone, C09052, AC1L9C2N, CHEBI:3154, DTXSID50331710, Q27105958 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 45.2 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC(C1CCCC1)C1CCC2CCCCC21 |
| Np Classifier Class | Simple indole alkaloids |
| Deep Smiles | C=C[C@@]C)CC=N[C@@H]5C=O)cc[nH]cc5cccc6))))))))))))C |
| Heavy Atom Count | 20.0 |
| Classyfire Class | Indoles and derivatives |
| Scaffold Graph Node Level | OC(C1CCCN1)C1CNC2CCCCC21 |
| Classyfire Subclass | Indoles |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 456.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | [(2S,3R)-3-ethenyl-3,5-dimethyl-2,4-dihydropyrrol-2-yl]-(1H-indol-3-yl)methanone |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 2.8 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C17H18N2O |
| Scaffold Graph Node Bond Level | O=C(c1c[nH]c2ccccc12)C1CCC=N1 |
| Inchi Key | WQTYIKZACFUZJB-SJORKVTESA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | borreline |
| Esol Class | Soluble |
| Functional Groups | C=CC, CC(C)=NC, cC(C)=O, c[nH]c |
| Compound Name | Borreline |
| Exact Mass | 266.142 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 266.142 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 266.34 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C17H18N2O/c1-4-17(3)9-11(2)19-16(17)15(20)13-10-18-14-8-6-5-7-12(13)14/h4-8,10,16,18H,1,9H2,2-3H3/t16-,17+/m1/s1 |
| Smiles | CC1=N[C@@H]([C@@](C1)(C)C=C)C(=O)C2=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 Spermacoce Hispida (Plant) Rel Props:Reference:ISBN:9780387706375 - 2. Outgoing r'ship
FOUND_INto/from Spermacoce Verticillata (Plant) Rel Props:Reference:ISBN:9788172360481