(3R)-2-(4-methylphenyl)sulfonyl-1-(2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxamide
PubChem CID: 101986336
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| Ghose Rule | True |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 105.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC(C)(C1CCCCC1)C1CCC2C(CC3CCCCC32)C1 |
| Np Classifier Class | Carboline alkaloids |
| Deep Smiles | Ccccccc6))S=O)=O)N[C@H]CccC6CCC)C))))[nH]cc5cccc6))))))))))C=O)N |
| Heavy Atom Count | 30.0 |
| Classyfire Class | Harmala alkaloids |
| Scaffold Graph Node Level | OS(O)(C1CCCCC1)N1CCC2C(C1)NC1CCCCC12 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 726.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (3R)-2-(4-methylphenyl)sulfonyl-1-(2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxamide |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | 3.8 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C23H27N3O3S |
| Scaffold Graph Node Bond Level | O=S(=O)(c1ccccc1)N1CCc2c([nH]c3ccccc23)C1 |
| Inchi Key | KRNKTFFQJBRAQZ-BPGUCPLFSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 5.0 |
| Synonyms | 1-isobutyl-1,2,3,4-tetrahydro-beta-carboline |
| Esol Class | Moderately soluble |
| Functional Groups | CC(N)=O, cS(=O)(=O)N(C)C, c[nH]c |
| Compound Name | (3R)-2-(4-methylphenyl)sulfonyl-1-(2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxamide |
| Exact Mass | 425.177 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 425.177 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 425.5 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C23H27N3O3S/c1-14(2)12-20-22-18(17-6-4-5-7-19(17)25-22)13-21(23(24)27)26(20)30(28,29)16-10-8-15(3)9-11-16/h4-11,14,20-21,25H,12-13H2,1-3H3,(H2,24,27)/t20?,21-/m1/s1 |
| Smiles | CC1=CC=C(C=C1)S(=O)(=O)N2[C@H](CC3=C(C2CC(C)C)NC4=CC=CC=C34)C(=O)N |
| 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 Elaeagnus Angustifolia (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279