butyl 1-[(1S)-1,2-dihydroxyethyl]-9H-pyrido[3,4-b]indole-3-carboxylate
PubChem CID: 11163260
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| Topological Polar Surface Area | 95.4 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 433.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | butyl 1-[(1S)-1,2-dihydroxyethyl]-9H-pyrido[3,4-b]indole-3-carboxylate |
| Prediction Hob | 1.0 |
| Xlogp | 2.3 |
| Molecular Formula | C18H20N2O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | LSUSTOFGGHZNSS-OAHLLOKOSA-N |
| Fcsp3 | 0.3333333333333333 |
| Logs | -3.779 |
| Rotatable Bond Count | 7.0 |
| Logd | 2.408 |
| Compound Name | butyl 1-[(1S)-1,2-dihydroxyethyl]-9H-pyrido[3,4-b]indole-3-carboxylate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 328.142 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 328.142 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 328.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.232214933333333 |
| Inchi | InChI=1S/C18H20N2O4/c1-2-3-8-24-18(23)14-9-12-11-6-4-5-7-13(11)19-16(12)17(20-14)15(22)10-21/h4-7,9,15,19,21-22H,2-3,8,10H2,1H3/t15-/m1/s1 |
| Smiles | CCCCOC(=O)C1=NC(=C2C(=C1)C3=CC=CC=C3N2)[C@@H](CO)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Stellaria Dichotoma (Plant) Rel Props:Source_db:cmaup_ingredients