2-Hydroxybenzoic acid-1,3a,8-trimethyl-1,2,3,3a,8,8a-hexahydropyrrolo[2,3-b]indol-5-yl methylcarbamate (1:1)
PubChem CID: 14107710
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| Compound Synonyms | SCHEMBL41556, CHEMBL4566020, AKOS003381945, PD055176, 2-hydroxybenzoic acid - 1,3a,8-trimethyl-1,2,3,3a,8,8a-hexahydropyrrolo[2,3-b]indol-5-yl methylcarbamate (1:1) |
|---|---|
| Topological Polar Surface Area | 102.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 535.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl) N-methylcarbamate, 2-hydroxybenzoic acid |
| Prediction Hob | 1.0 |
| Molecular Formula | C22H27N3O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | HZOTZTANVBDFOF-UHFFFAOYSA-N |
| Fcsp3 | 0.3636363636363636 |
| Logs | -3.207 |
| Rotatable Bond Count | 3.0 |
| Logd | 1.756 |
| Compound Name | 2-Hydroxybenzoic acid-1,3a,8-trimethyl-1,2,3,3a,8,8a-hexahydropyrrolo[2,3-b]indol-5-yl methylcarbamate (1:1) |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 413.195 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 413.195 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 413.5 |
| Covalent Unit Count | 2.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.3646388000000003 |
| Inchi | InChI=1S/C15H21N3O2.C7H6O3/c1-15-7-8-17(3)13(15)18(4)12-6-5-10(9-11(12)15)20-14(19)16-2, 8-6-4-2-1-3-5(6)7(9)10/h5-6,9,13H,7-8H2,1-4H3,(H,16,19), 1-4,8H,(H,9,10) |
| Smiles | CC12CCN(C1N(C3=C2C=C(C=C3)OC(=O)NC)C)C.C1=CC=C(C(=C1)C(=O)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Physostigma Venenosum (Plant) Rel Props:Source_db:cmaup_ingredients