1-(4,8-dimethoxy-9H-pyrido[3,4-b]indol-2-ium-2-yl)-4-(4,8-dimethoxy-9H-pyrido[3,4-b]indol-1-yl)pent-4-en-1-one
PubChem CID: 5320561
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| Topological Polar Surface Area | 102.0 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 40.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 920.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1-(4,8-dimethoxy-9H-pyrido[3,4-b]indol-2-ium-2-yl)-4-(4,8-dimethoxy-9H-pyrido[3,4-b]indol-1-yl)pent-4-en-1-one |
| Prediction Hob | 1.0 |
| Xlogp | 5.6 |
| Molecular Formula | C31H29N4O5+ |
| Prediction Swissadme | 0.0 |
| Inchi Key | LDKNXJDSJYJMLA-UHFFFAOYSA-O |
| Fcsp3 | 0.1935483870967742 |
| Logs | -6.27 |
| Rotatable Bond Count | 8.0 |
| Logd | 3.885 |
| Compound Name | 1-(4,8-dimethoxy-9H-pyrido[3,4-b]indol-2-ium-2-yl)-4-(4,8-dimethoxy-9H-pyrido[3,4-b]indol-1-yl)pent-4-en-1-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 537.214 |
| Formal Charge | 1.0 |
| Monoisotopic Mass | 537.214 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 537.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.5691952 |
| Inchi | InChI=1S/C31H28N4O5/c1-17(28-31-27(23(39-4)14-32-28)19-9-7-11-22(38-3)30(19)34-31)12-13-25(36)35-15-20-26(24(16-35)40-5)18-8-6-10-21(37-2)29(18)33-20/h6-11,14-16H,1,12-13H2,2-5H3,(H,32,34)/p+1 |
| Smiles | COC1=CC=CC2=C1NC3=C[N+](=CC(=C23)OC)C(=O)CCC(=C)C4=NC=C(C5=C4NC6=C5C=CC=C6OC)OC |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Picrasma Quassioides (Plant) Rel Props:Source_db:cmaup_ingredients