Methyl 2-[3-(1-methoxyindol-3-yl)propanoylamino]benzoate
PubChem CID: 155925804
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| Compound Synonyms | CHEMBL4778364, methyl 2-[3-(1-methoxyindol-3-yl)propanoylamino]benzoate |
|---|---|
| Topological Polar Surface Area | 69.6 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 498.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | methyl 2-[3-(1-methoxyindol-3-yl)propanoylamino]benzoate |
| Prediction Hob | 1.0 |
| Xlogp | 3.9 |
| Molecular Formula | C20H20N2O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | TWJFZQIJMCFTMM-UHFFFAOYSA-N |
| Fcsp3 | 0.2 |
| Logs | -5.047 |
| Rotatable Bond Count | 7.0 |
| Logd | 3.508 |
| Compound Name | Methyl 2-[3-(1-methoxyindol-3-yl)propanoylamino]benzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 352.142 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 352.142 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 352.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.415241076923077 |
| Inchi | InChI=1S/C20H20N2O4/c1-25-20(24)16-8-3-5-9-17(16)21-19(23)12-11-14-13-22(26-2)18-10-6-4-7-15(14)18/h3-10,13H,11-12H2,1-2H3,(H,21,23) |
| Smiles | COC(=O)C1=CC=CC=C1NC(=O)CCC2=CN(C3=CC=CC=C32)OC |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Isatis Tinctoria (Plant) Rel Props:Source_db:cmaup_ingredients