(2S)-4-(4,8-dimethoxy-9H-pyrido[3,4-b]indol-1-yl)-2-methoxy-1-(9H-pyrido[3,4-b]indol-1-yl)butan-1-one
PubChem CID: 162880499
Connections displayed (default: 10).
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| Topological Polar Surface Area | 102.0 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 37.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 800.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (2S)-4-(4,8-dimethoxy-9H-pyrido[3,4-b]indol-1-yl)-2-methoxy-1-(9H-pyrido[3,4-b]indol-1-yl)butan-1-one |
| Prediction Hob | 1.0 |
| Xlogp | 4.9 |
| Molecular Formula | C29H26N4O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FNSOWPJAPJEOEO-QFIPXVFZSA-N |
| Fcsp3 | 0.2068965517241379 |
| Logs | -5.792 |
| Rotatable Bond Count | 8.0 |
| Logd | 3.314 |
| Compound Name | (2S)-4-(4,8-dimethoxy-9H-pyrido[3,4-b]indol-1-yl)-2-methoxy-1-(9H-pyrido[3,4-b]indol-1-yl)butan-1-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 494.195 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 494.195 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 494.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.0104162 |
| Inchi | InChI=1S/C29H26N4O4/c1-35-21-10-6-8-18-24-23(37-3)15-31-20(27(24)33-25(18)21)11-12-22(36-2)29(34)28-26-17(13-14-30-28)16-7-4-5-9-19(16)32-26/h4-10,13-15,22,32-33H,11-12H2,1-3H3/t22-/m0/s1 |
| Smiles | COC1=CC=CC2=C1NC3=C2C(=CN=C3CC[C@@H](C(=O)C4=NC=CC5=C4NC6=CC=CC=C56)OC)OC |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Celastrus Angulatus (Plant) Rel Props:Source_db:cmaup_ingredients