methyl (Z)-4-(1H-indol-3-yl)-2-methyl-4-oxobut-2-enoate
PubChem CID: 11977126
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| Ghose Rule | True |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 59.2 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2CCCC2C1 |
| Np Classifier Class | Simple indole alkaloids |
| Deep Smiles | COC=O)/C=CC=O)cc[nH]cc5cccc6)))))))))))/C |
| Heavy Atom Count | 18.0 |
| Classyfire Class | Indoles and derivatives |
| Scaffold Graph Node Level | C1CCC2NCCC2C1 |
| Classyfire Subclass | Indoles |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 375.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | methyl (Z)-4-(1H-indol-3-yl)-2-methyl-4-oxobut-2-enoate |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 2.5 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C14H13NO3 |
| Scaffold Graph Node Bond Level | c1ccc2[nH]ccc2c1 |
| Inchi Key | DOTJZAALWJYBRD-CLFYSBASSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | murrayacarine |
| Esol Class | Soluble |
| Functional Groups | cC(=O)/C=C(/C)C(=O)OC, c[nH]c |
| Compound Name | methyl (Z)-4-(1H-indol-3-yl)-2-methyl-4-oxobut-2-enoate |
| Exact Mass | 243.09 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 243.09 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 243.26 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C14H13NO3/c1-9(14(17)18-2)7-13(16)11-8-15-12-6-4-3-5-10(11)12/h3-8,15H,1-2H3/b9-7- |
| Smiles | C/C(=C/C(=O)C1=CNC2=CC=CC=C21)/C(=O)OC |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Np Classifier Superclass | Tryptophan alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Murraya Paniculata (Plant) Rel Props:Reference:ISBN:9788185042145