1-[5-(Methoxymethyl)-2-furanyl]-9H-pyrido[3,4-b]indole-3-carboxylic acid
PubChem CID: 131751427
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| Compound Synonyms | Flazine methyl ether, 1-[5-(Methoxymethyl)-2-furanyl]-9H-pyrido[3,4-b]indole-3-carboxylic acid, 159898-11-0, O-Methylflazine, 1-(5-(Methoxymethyl)-2-furanyl)-9H-pyrido(3,4-b)indole-3-carboxylic acid, SCHEMBL26943272, CHEBI:175110, DTXSID201148667, 1-[5-(methoxymethyl)uran-2-yl]-9H-pyrido[3,4-b]indole-3-carboxylic acid |
|---|---|
| Topological Polar Surface Area | 88.4 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 24.0 |
| Description | Alkaloid from freshly pressed juice of blackcurrant (Ribes nigrum)(Grossulariaceae). Flazine methyl ether is found in fruits and blackcurrant. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 474.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1-[5-(methoxymethyl)furan-2-yl]-9H-pyrido[3,4-b]indole-3-carboxylic acid |
| Prediction Hob | 1.0 |
| Class | Harmala alkaloids |
| Xlogp | 2.6 |
| Superclass | Alkaloids and derivatives |
| Molecular Formula | C18H14N2O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DTVVELLZKPXBHH-UHFFFAOYSA-N |
| Fcsp3 | 0.1111111111111111 |
| Rotatable Bond Count | 4.0 |
| State | Solid |
| Synonyms | 2-(diethylamino)ethyl 2,2-diphenylpentanoate, 2-(Diethylamino)ethyl 2,2-diphenylvalerate hydrochloride, 2-Diethylaminoethyl propyldiphenylacetate, 2-Diethylaminoethyl-2,2-diphenylvalerate, Acetic acid, propyldiphenyl-, 2-(diethylamino)ethyl ester, BCTB, Diethylaminoethyldiphenylpropyl acetate, Ethyl aprofen, Flazine methyl ether, O-Methylflazine, Proadifen, Proadifen [inn], Proadifene, Proadifeno, Proadifenum, Propyladiphenin, SKF-525A hydrochloride, Valeric acid, 2,2-diphenyl-, 2-(diethylamino)ethyl ester, SK And F 525 a, SK And F-525-a, SK And F525a, SKF-525a, Acetate, diethylaminoethyldiphenylpropyl, Hydrochloride, proadifen, SK 525a, SKF-525-a, Proadifen hydrochloride, SK-525a, SKF 525 a, SKF525a, 2-(diethylamino)Ethyl 2,2-diphenylpentanoate, 2-(diethylamino)Ethyl 2,2-diphenylvalerate hydrochloride, SKF-525a Hydrochloride, 1-[5-(Methoxymethyl)furan-2-yl]-9H-pyrido[3,4-b]indole-3-carboxylate |
| Compound Name | 1-[5-(Methoxymethyl)-2-furanyl]-9H-pyrido[3,4-b]indole-3-carboxylic acid |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 322.095 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 322.095 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 322.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Esol | -3.786284 |
| Inchi | InChI=1S/C18H14N2O4/c1-23-9-10-6-7-15(24-10)17-16-12(8-14(20-17)18(21)22)11-4-2-3-5-13(11)19-16/h2-8,19H,9H2,1H3,(H,21,22) |
| Smiles | COCC1=CC=C(O1)C2=C3C(=CC(=N2)C(=O)O)C4=CC=CC=C4N3 |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Harmala alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Ribes Nigrum (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all