2-(1H-indol-3-yl)-2-oxoacetaldehyde
PubChem CID: 13284402
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| Compound Synonyms | 3-indolylglyoxal, indole-3-glyoxal, 2-(1H-indol-3-yl)-2-oxoacetaldehyde, 3-INDOLEGLYOXAL, 7269-72-9, 3-glyoxalylindole, indol-3-ylglyoxal, (indol-3-yl)glyoxal, (indol-3-yl)(oxo)acetaldehyde, SCHEMBL2728702, CHEBI:133418, (1H-indol-3-yl)(oxo)acetaldehyde, 2-(indol-3-yl)-2-oxoacetaldehyde |
|---|---|
| Topological Polar Surface Area | 49.9 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 13.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 227.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-(1H-indol-3-yl)-2-oxoacetaldehyde |
| Nih Violation | True |
| Prediction Hob | 1.0 |
| Xlogp | 1.8 |
| Is Pains | False |
| Molecular Formula | C10H7NO2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KPDBTUMJILFRNQ-UHFFFAOYSA-N |
| Fcsp3 | 0.0 |
| Rotatable Bond Count | 2.0 |
| Compound Name | 2-(1H-indol-3-yl)-2-oxoacetaldehyde |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 173.048 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 173.048 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 173.17 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.434267892307692 |
| Inchi | InChI=1S/C10H7NO2/c12-6-10(13)8-5-11-9-4-2-1-3-7(8)9/h1-6,11H |
| Smiles | C1=CC=C2C(=C1)C(=CN2)C(=O)C=O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Glycine Max (Plant) Rel Props:Source_db:cmaup_ingredients