(S)-1-Methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
PubChem CID: 704991
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| Compound Synonyms | 23844-21-5, (S)-1-Methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole, (1S)-1-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole, (1~{S})-1-methyl-2,3,4,9-tetrahydro-1~{H}-pyrido[3,4-b]indole, (S)-1-methyl-1,2,3,4-tetrahydro-9H-pyrido[3,4-b]indole, SCHEMBL21012020, DTXSID70351617, (-)-1,2,3,4-Tetrahydroharman, (1s)-1-methyl-2,3,4,9-tetrahydro-1h-b-carboline, (R,S)-1-Methyl-2,3,4,9-tetrahydro-1H-I(2)-carboline |
|---|---|
| Topological Polar Surface Area | 27.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 14.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 216.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (1S)-1-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole |
| Prediction Hob | 1.0 |
| Xlogp | 1.9 |
| Molecular Formula | C12H14N2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LPIJOZBIVDCQTE-QMMMGPOBSA-N |
| Fcsp3 | 0.3333333333333333 |
| Logs | -1.345 |
| Rotatable Bond Count | 0.0 |
| Logd | 1.993 |
| Compound Name | (S)-1-Methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 186.116 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 186.116 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 186.25 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.661213885714286 |
| Inchi | InChI=1S/C12H14N2/c1-8-12-10(6-7-13-8)9-4-2-3-5-11(9)14-12/h2-5,8,13-14H,6-7H2,1H3/t8-/m0/s1 |
| Smiles | C[C@H]1C2=C(CCN1)C3=CC=CC=C3N2 |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Elaeagnus Angustifolia (Plant) Rel Props:Source_db:cmaup_ingredients