isatinone B
PubChem CID: 46913218
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| Compound Synonyms | isatinone B, 2-ethylhexyl (4-{[(E)-(2-oxo-1,2-dihydro-3H-indol-3-ylidene)(phenyl)methyl]oxy}phenyl)acetate, CHEBI:66088, Q27134602 |
|---|---|
| Topological Polar Surface Area | 64.599 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 36.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 748.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-ethylhexyl 2-[4-[(E)-(2-oxo-1H-indol-3-ylidene)-phenylmethoxy]phenyl]acetate |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 7.1 |
| Is Pains | False |
| Molecular Formula | C31H33NO4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DGWRIHOXTOJRIO-QVIHXGFCSA-N |
| Fcsp3 | 0.2903225806451613 |
| Rotatable Bond Count | 12.0 |
| Compound Name | isatinone B |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 483.241 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 483.241 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 483.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -6.9082696000000015 |
| Inchi | InChI=1S/C31H33NO4/c1-3-5-11-22(4-2)21-35-28(33)20-23-16-18-25(19-17-23)36-30(24-12-7-6-8-13-24)29-26-14-9-10-15-27(26)32-31(29)34/h6-10,12-19,22H,3-5,11,20-21H2,1-2H3,(H,32,34)/b30-29+ |
| Smiles | CCCCC(CC)COC(=O)CC1=CC=C(C=C1)O/C(=C/2\C3=CC=CC=C3NC2=O)/C4=CC=CC=C4 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Isatis Costata (Plant) Rel Props:Source_db:cmaup_ingredients