3-(6-Methoxy-9H-beta-carbolin-1-yl)propanoic acid
PubChem CID: 15109284
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| Compound Synonyms | 139742-35-1, 3-(6-Methoxy-9H-beta-carbolin-1-yl)propanoic acid, DTXSID90568326, InChI=1/C15H14N2O3/c1-20-9-2-3-12-11(8-9)10-6-7-16-13(15(10)17-12)4-5-14(18)19/h2-3,6-8,17H,4-5H2,1H3,(H,18,19 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 75.2 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCC2C(C1)CC1CCCCC12 |
| Np Classifier Class | Carboline alkaloids |
| Deep Smiles | COcccccc6)cccncc6[nH]9))CCC=O)O |
| Heavy Atom Count | 20.0 |
| Classyfire Class | Harmala alkaloids |
| Scaffold Graph Node Level | C1CCC2C(C1)NC1CNCCC12 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 363.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3-(6-methoxy-9H-pyrido[3,4-b]indol-1-yl)propanoic acid |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | 2.1 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H14N2O3 |
| Scaffold Graph Node Bond Level | c1ccc2c(c1)[nH]c1cnccc12 |
| Inchi Key | RNKBBUNNBVNHHJ-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | aervolanin, aervolanine |
| Esol Class | Soluble |
| Functional Groups | CC(=O)O, cOC, c[nH]c, cnc |
| Compound Name | 3-(6-Methoxy-9H-beta-carbolin-1-yl)propanoic acid |
| Exact Mass | 270.1 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 270.1 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 270.28 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C15H14N2O3/c1-20-9-2-3-12-11(8-9)10-6-7-16-13(15(10)17-12)4-5-14(18)19/h2-3,6-8,17H,4-5H2,1H3,(H,18,19) |
| Smiles | COC1=CC2=C(C=C1)NC3=C2C=CN=C3CCC(=O)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 Aerva Lanata (Plant) Rel Props:Reference:ISBN:9788185042145