Naucledine
PubChem CID: 627757
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| Compound Synonyms | Naucledine, 26238-84-6, SSKWOROVCMNLCS-UHFFFAOYSA-N, GLXC-25607, methyl 5-(4,9-dihydro-3H-pyrido[3,4-b]indol-1-yl)pyridine-3-carboxylate, Nicotinic acid, 5-(4,9-dihydro-3H-pyrido[3,4-b]indol-1-yl)-, methyl ester, 3-Pyridinecarboxylic acid, 5-(4,9-dihydro-3H-pyrido[3,4-b]indol-1-yl)-, methyl ester, Methyl 5-(4,9-dihydro-3H-beta-carbolin-1-yl)nicotinate |
|---|---|
| Topological Polar Surface Area | 67.3 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 493.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | methyl 5-(4,9-dihydro-3H-pyrido[3,4-b]indol-1-yl)pyridine-3-carboxylate |
| Prediction Hob | 1.0 |
| Xlogp | 2.5 |
| Molecular Formula | C18H15N3O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SSKWOROVCMNLCS-UHFFFAOYSA-N |
| Fcsp3 | 0.1666666666666666 |
| Logs | -3.304 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.095 |
| Compound Name | Naucledine |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 305.116 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 305.116 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 305.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.617898095652174 |
| Inchi | InChI=1S/C18H15N3O2/c1-23-18(22)12-8-11(9-19-10-12)16-17-14(6-7-20-16)13-4-2-3-5-15(13)21-17/h2-5,8-10,21H,6-7H2,1H3 |
| Smiles | COC(=O)C1=CN=CC(=C1)C2=NCCC3=C2NC4=CC=CC=C34 |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Nauclea Diderrichii (Plant) Rel Props:Source_db:cmaup_ingredients