1-[3-[(2R)-2,3-dihydroxy-3-methylbutyl]-1H-indol-5-yl]-3-methylbut-2-en-1-one
PubChem CID: 10040533
Connections displayed (default: 10).
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| Topological Polar Surface Area | 73.3 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 440.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | 1-[3-[(2R)-2,3-dihydroxy-3-methylbutyl]-1H-indol-5-yl]-3-methylbut-2-en-1-one |
| Prediction Hob | 1.0 |
| Xlogp | 2.8 |
| Molecular Formula | C18H23NO3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | DJXMVWXPGNIAEZ-QGZVFWFLSA-N |
| Fcsp3 | 0.3888888888888889 |
| Logs | -3.543 |
| Rotatable Bond Count | 5.0 |
| Logd | 1.745 |
| Compound Name | 1-[3-[(2R)-2,3-dihydroxy-3-methylbutyl]-1H-indol-5-yl]-3-methylbut-2-en-1-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 301.168 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 301.168 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 301.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.4138204727272723 |
| Inchi | InChI=1S/C18H23NO3/c1-11(2)7-16(20)12-5-6-15-14(8-12)13(10-19-15)9-17(21)18(3,4)22/h5-8,10,17,19,21-22H,9H2,1-4H3/t17-/m1/s1 |
| Smiles | CC(=CC(=O)C1=CC2=C(C=C1)NC=C2C[C@H](C(C)(C)O)O)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Citrus Wilsonii (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Xanthium Sibiricum (Plant) Rel Props:Source_db:cmaup_ingredients