2-(3-Ethoxy-3-oxopropyl)indolo[2,3-a]quinolizine-3-carboxylic acid
PubChem CID: 122181717
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| Compound Synonyms | CHEMBL3590591 |
|---|---|
| Topological Polar Surface Area | 81.4 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 671.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-(3-ethoxy-3-oxopropyl)indolo[2,3-a]quinolizine-3-carboxylic acid |
| Prediction Hob | 1.0 |
| Xlogp | 3.8 |
| Molecular Formula | C21H18N2O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CZBKZEBYQRSUMS-UHFFFAOYSA-N |
| Fcsp3 | 0.1904761904761904 |
| Logs | -3.779 |
| Rotatable Bond Count | 6.0 |
| Logd | 3.08 |
| Compound Name | 2-(3-Ethoxy-3-oxopropyl)indolo[2,3-a]quinolizine-3-carboxylic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 362.127 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 362.127 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 362.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.727112925925926 |
| Inchi | InChI=1S/C21H18N2O4/c1-2-27-19(24)8-7-13-11-18-20-15(14-5-3-4-6-17(14)22-20)9-10-23(18)12-16(13)21(25)26/h3-6,9-12H,2,7-8H2,1H3,(H,25,26) |
| Smiles | CCOC(=O)CCC1=CC2=C3C(=C4C=CC=CC4=N3)C=CN2C=C1C(=O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Gelsemium Elegans (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all