Methyl (2r)-4-(1h-indol-3-yl)-2-methylbutanoate
PubChem CID: 14166403
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Paniculidine A, Methyl (2r)-4-(1h-indol-3-yl)-2-methylbutanoate, 97399-93-4, AKOS032962149, FS-9212, CS-0023267, Methyl (R)-4-(1H-indol-3-yl)-2-methylbutanoate, 1H-Indole-3-butanoic acid, -methyl-, methyl ester, (R)-, (-)-Methyl 2-methyl-4-(indol-3-yl)butyrate |
|---|---|
| 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 | C1CCC2CCCC2C1 |
| Np Classifier Class | Simple indole alkaloids |
| Deep Smiles | COC=O)[C@@H]CCcc[nH]cc5cccc6)))))))))))C |
| Heavy Atom Count | 17.0 |
| Classyfire Class | Indoles and derivatives |
| Scaffold Graph Node Level | C1CCC2NCCC2C1 |
| Classyfire Subclass | Indoles |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 267.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | methyl (2R)-4-(1H-indol-3-yl)-2-methylbutanoate |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 3.2 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C14H17NO2 |
| Scaffold Graph Node Bond Level | c1ccc2[nH]ccc2c1 |
| Inchi Key | OSINFMIOMWBGDS-SNVBAGLBSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 5.0 |
| Synonyms | paniculidine a |
| Esol Class | Soluble |
| Functional Groups | COC(C)=O, c[nH]c |
| Compound Name | Methyl (2r)-4-(1h-indol-3-yl)-2-methylbutanoate |
| Exact Mass | 231.126 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 231.126 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 231.29 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C14H17NO2/c1-10(14(16)17-2)7-8-11-9-15-13-6-4-3-5-12(11)13/h3-6,9-10,15H,7-8H2,1-2H3/t10-/m1/s1 |
| Smiles | C[C@H](CCC1=CNC2=CC=CC=C21)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 Murraya Paniculata (Plant) Rel Props:Reference:ISBN:9788185042145