Lysergic acid alpha-hydroxyethylamide
PubChem CID: 134553
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| Compound Synonyms | Lysergic acid alpha-hydroxyethylamide, 3343-15-5, Lysergic acid methyl carbinolamide, N-(alpha-Hydroxyethyl)lysergamide, EINECS 222-086-0, Lysergamide, N-(1-hydroxyethyl)-, (6aR,9R)-N-(1-hydroxyethyl)-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide, Ergoline-8-carboxamide, 9,10-didehydro-N-(1-hydroxyethyl)-6-methyl-, (8-beta)-, (S)-9,10-Didehydro-N-(1-hydroxyethyl)-6-methylergoline-8beta-carboxamide, (6aR,9R)-N-(1-hydroxyethyl)-7-methyl-6,6a,8,9-tetrahydro-4H-indolo(4,3-fg)quinoline-9-carboxamide, SCHEMBL3190210, DTXSID10955057, Lysergamide, N-(1-hydroxyethyl)-(7CI), NS00047807, N-(1-Hydroxyethyl)-6-methyl-9,10-didehydroergoline-8-carboximidic acid |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 68.4 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2C(C1)CC1CCC3CCCC2C31 |
| Np Classifier Class | Ergot alkaloids |
| Deep Smiles | CCNC=O)[C@H]CNC)[C@H]C=C6)cccccc6cC%10)c[nH]5))))))))))))))))O |
| Heavy Atom Count | 23.0 |
| Classyfire Class | Ergoline and derivatives |
| Scaffold Graph Node Level | C1CNC2CC3CNC4CCCC(C2C1)C34 |
| Classyfire Subclass | Lysergic acids and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 520.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (6aR,9R)-N-(1-hydroxyethyl)-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | 1.9 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C18H21N3O2 |
| Scaffold Graph Node Bond Level | C1=C2c3cccc4[nH]cc(c34)CC2NCC1 |
| Inchi Key | WYTJZJPVCDWOOI-WPJLSRQMSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | lysergic acid α-hydroxyethylamide |
| Esol Class | Soluble |
| Functional Groups | CC(O)NC(C)=O, CN(C)C, cC(C)=CC, c[nH]c |
| Compound Name | Lysergic acid alpha-hydroxyethylamide |
| Exact Mass | 311.163 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 311.163 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 311.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C18H21N3O2/c1-10(22)20-18(23)12-6-14-13-4-3-5-15-17(13)11(8-19-15)7-16(14)21(2)9-12/h3-6,8,10,12,16,19,22H,7,9H2,1-2H3,(H,20,23)/t10?,12-,16-/m1/s1 |
| Smiles | CC(NC(=O)[C@H]1CN([C@@H]2CC3=CNC4=CC=CC(=C34)C2=C1)C)O |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Tryptophan alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Argyreia Nervosa (Plant) Rel Props:Reference:ISBN:9788172361150