2-[2-[(6R,6aS,10aS)-7,7,9-trimethyl-11-[2-(methylamino)ethyl]-6,6a,8,10a-tetrahydroisoindolo[2,1-a]indol-6-yl]-1H-indol-3-yl]-N-methylethanamine
PubChem CID: 57412092
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | CHEMBL4453682 |
|---|---|
| Topological Polar Surface Area | 44.8 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 36.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 806.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | 2-[2-[(6R,6aS,10aS)-7,7,9-trimethyl-11-[2-(methylamino)ethyl]-6,6a,8,10a-tetrahydroisoindolo[2,1-a]indol-6-yl]-1H-indol-3-yl]-N-methylethanamine |
| Prediction Hob | 0.0 |
| Xlogp | 5.5 |
| Molecular Formula | C32H40N4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FBZQUXDSJCSNQP-BOBPPRSMSA-N |
| Fcsp3 | 0.4375 |
| Logs | -3.66 |
| Rotatable Bond Count | 7.0 |
| Logd | 4.403 |
| Compound Name | 2-[2-[(6R,6aS,10aS)-7,7,9-trimethyl-11-[2-(methylamino)ethyl]-6,6a,8,10a-tetrahydroisoindolo[2,1-a]indol-6-yl]-1H-indol-3-yl]-N-methylethanamine |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 480.325 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 480.325 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 480.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.218540000000002 |
| Inchi | InChI=1S/C32H40N4/c1-20-18-25-28(32(2,3)19-20)31(29-23(14-16-33-4)21-10-6-8-12-26(21)35-29)36-27-13-9-7-11-22(27)24(30(25)36)15-17-34-5/h6-13,18,25,28,31,33-35H,14-17,19H2,1-5H3/t25-,28+,31+/m0/s1 |
| Smiles | CC1=C[C@H]2[C@H]([C@@H](N3C2=C(C4=CC=CC=C43)CCNC)C5=C(C6=CC=CC=C6N5)CCNC)C(C1)(C)C |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Rubus Chingii (Plant) Rel Props:Source_db:cmaup_ingredients