(4S)-7,11-dimethoxy-4-(4-methoxy-9H-pyrido[3,4-b]indol-1-yl)-2,3,4,12-tetrahydro-1H-indolo[2,3-a]quinolizin-5-ium
PubChem CID: 118722188
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| Compound Synonyms | CHEMBL3357423 |
|---|---|
| Topological Polar Surface Area | 116.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 43.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 864.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (4S)-7,11-dimethoxy-4-(4-methoxy-9H-pyrido[3,4-b]indol-1-yl)-2,3,4,12-tetrahydro-1H-indolo[2,3-a]quinolizin-5-ium, 2,2,2-trifluoroacetate |
| Prediction Hob | 1.0 |
| Molecular Formula | C31H27F3N4O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ILNMJZZOYFMVHX-BDQAORGHSA-N |
| Fcsp3 | 0.2580645161290322 |
| Logs | -6.898 |
| Rotatable Bond Count | 4.0 |
| Logd | 4.299 |
| Compound Name | (4S)-7,11-dimethoxy-4-(4-methoxy-9H-pyrido[3,4-b]indol-1-yl)-2,3,4,12-tetrahydro-1H-indolo[2,3-a]quinolizin-5-ium, 2,2,2-trifluoroacetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 592.193 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 592.193 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 592.6 |
| Covalent Unit Count | 2.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -8.041400660465118 |
| Inchi | InChI=1S/C29H26N4O3.C2HF3O2/c1-34-21-13-6-9-17-25-23(36-3)15-33-19(27(25)32-26(17)21)11-7-12-20(33)28-29-24(22(35-2)14-30-28)16-8-4-5-10-18(16)31-29, 3-2(4,5)1(6)7/h4-6,8-10,13-15,20H,7,11-12H2,1-3H3,(H,30,31), (H,6,7)/t20-, /m0./s1 |
| Smiles | COC1=CC=CC2=C1NC3=C2C(=C[N+]4=C3CCC[C@H]4C5=NC=C(C6=C5NC7=CC=CC=C76)OC)OC.C(=O)(C(F)(F)F)[O-] |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Picrasma Quassioides (Plant) Rel Props:Source_db:cmaup_ingredients