(1H-Indol-3-yl)(7-methoxy-9H-pyrido[3,4-b]indol-1-yl)methanone
PubChem CID: 57345601
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| Compound Synonyms | (1H-Indol-3-yl)(7-methoxy-9H-pyrido[3,4-b]indol-1-yl)methanone, 1367322-74-4, Trigonostemine A, CHEMBL1957108 |
|---|---|
| Topological Polar Surface Area | 70.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 541.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1H-indol-3-yl-(7-methoxy-9H-pyrido[3,4-b]indol-1-yl)methanone |
| Prediction Hob | 1.0 |
| Xlogp | 4.1 |
| Molecular Formula | C21H15N3O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PGGWEUVCQQRYQR-UHFFFAOYSA-N |
| Fcsp3 | 0.0476190476190476 |
| Logs | -6.048 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.703 |
| Compound Name | (1H-Indol-3-yl)(7-methoxy-9H-pyrido[3,4-b]indol-1-yl)methanone |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 341.116 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 341.116 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 341.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.961347846153846 |
| Inchi | InChI=1S/C21H15N3O2/c1-26-12-6-7-14-15-8-9-22-20(19(15)24-18(14)10-12)21(25)16-11-23-17-5-3-2-4-13(16)17/h2-11,23-24H,1H3 |
| Smiles | COC1=CC2=C(C=C1)C3=C(N2)C(=NC=C3)C(=O)C4=CNC5=CC=CC=C54 |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Trigonostemon Lii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all