(3E)-3-(3-methylbut-2-enylidene)-1H-indol-2-one
PubChem CID: 5319526
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| Compound Synonyms | CHEMBL4060303, (E)-3-(3'-Methyl-2'-butenylidene)-2-indolinone, (3E)-3-(3-methylbut-2-enylidene)-1H-indol-2-one, SCHEMBL20126847, SCHEMBL20130649, CHEBI:228935, BDBM50236702 |
|---|---|
| Topological Polar Surface Area | 29.1 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 15.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 323.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (3E)-3-(3-methylbut-2-enylidene)-1H-indol-2-one |
| Prediction Hob | 1.0 |
| Target Id | NPT862 |
| Xlogp | 2.9 |
| Molecular Formula | C13H13NO |
| Prediction Swissadme | 0.0 |
| Inchi Key | QZLGVPXIVRIGBA-DHZHZOJOSA-N |
| Fcsp3 | 0.1538461538461538 |
| Logs | -3.235 |
| Rotatable Bond Count | 1.0 |
| Logd | 3.567 |
| Compound Name | (3E)-3-(3-methylbut-2-enylidene)-1H-indol-2-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 199.1 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 199.1 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 199.25 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.3402686 |
| Inchi | InChI=1S/C13H13NO/c1-9(2)7-8-11-10-5-3-4-6-12(10)14-13(11)15/h3-8H,1-2H3,(H,14,15)/b11-8+ |
| Smiles | CC(=C/C=C/1\C2=CC=CC=C2NC1=O)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Calophyllum Inophyllum (Plant) Rel Props:Source_db:cmaup_ingredients