CID 101746397
PubChem CID: 101746397
Connections displayed (default: 10).
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| Compound Synonyms | SCHEMBL24115415 |
|---|---|
| Topological Polar Surface Area | 98.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 611.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (2S,5R)-5-(1H-indol-3-yl)-4-oxo-2,3,5,6-tetrahydro-1H-azepino[4,5-b]indole-2-carboxylic acid |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 2.8 |
| Is Pains | False |
| Molecular Formula | C21H17N3O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZPYSWVAWFDJYIM-ZWKOTPCHSA-N |
| Fcsp3 | 0.1428571428571428 |
| Rotatable Bond Count | 2.0 |
| Compound Name | CID 101746397 |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 359.127 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 359.127 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 359.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.388820333333333 |
| Inchi | InChI=1S/C21H17N3O3/c25-20-18(14-10-22-15-7-3-1-6-12(14)15)19-13(9-17(24-20)21(26)27)11-5-2-4-8-16(11)23-19/h1-8,10,17-18,22-23H,9H2,(H,24,25)(H,26,27)/t17-,18+/m0/s1 |
| Smiles | C1[C@H](NC(=O)[C@@H](C2=C1C3=CC=CC=C3N2)C4=CNC5=CC=CC=C54)C(=O)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Corydalis Scouleri (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Frangula Alnus (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Salvia Clevelandii (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Xanthium Strumarium (Plant) Rel Props:Source_db:cmaup_ingredients