3-Pyridinecarboxylic acid, 5-(1,2,3,4,5,6-hexahydroazepino[4,5-b]indol-5-yl)-, methyl ester, (-)-
PubChem CID: 624378
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| Compound Synonyms | Nauclederine, PLYVTBWVFRXKTQ-UHFFFAOYSA-N, 3-Pyridinecarboxylic acid, 5-(1,2,3,4,5,6-hexahydroazepino[4,5-b]indol-5-yl)-, methyl ester, (-)-, Methyl 5-(1,2,3,4,5,6-hexahydroazepino[4,5-b]indol-5-yl)nicotinate # |
|---|---|
| Topological Polar Surface Area | 67.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 458.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | methyl 5-(1,2,3,4,5,6-hexahydroazepino[4,5-b]indol-5-yl)pyridine-3-carboxylate |
| Prediction Hob | 1.0 |
| Xlogp | 2.2 |
| Molecular Formula | C19H19N3O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | PLYVTBWVFRXKTQ-UHFFFAOYSA-N |
| Fcsp3 | 0.2631578947368421 |
| Logs | -2.94 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.2 |
| Compound Name | 3-Pyridinecarboxylic acid, 5-(1,2,3,4,5,6-hexahydroazepino[4,5-b]indol-5-yl)-, methyl ester, (-)- |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 321.148 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 321.148 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 321.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.476756 |
| Inchi | InChI=1S/C19H19N3O2/c1-24-19(23)13-8-12(9-21-10-13)16-11-20-7-6-15-14-4-2-3-5-17(14)22-18(15)16/h2-5,8-10,16,20,22H,6-7,11H2,1H3 |
| Smiles | COC(=O)C1=CN=CC(=C1)C2CNCCC3=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