9H-pyrido(3,4-b)indole-1-carboxylic acid
PubChem CID: 15573079
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| Compound Synonyms | 9H-Pyrido[3,4-b]indole-1-carboxylic acid, 26052-96-0, ss-Carboline-1-carboxylic acid, 9H-pyrido(3,4-b)indole-1-carboxylic acid, beta-carboline-1-carboxylic acid, SCHEMBL933660, ?-Carboline-1-carboxylic Acid, CHEMBL3401838, Carboline 1-carboxylic acid, a-, VNPNEGORDFERGK-UHFFFAOYSA-N, GLXC-20564, BBA05296, 1-carboxy-9H-pyrido[3,4-b]indole, 9H-Pyrido[3,4-b]indole-1-carboxylicacid, DB-369768, EN300-205447, 846-465-0 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 66.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2C(C1)CC1CCCCC12 |
| Np Classifier Class | Carboline alkaloids |
| Deep Smiles | OC=O)cncccc6[nH]cc5cccc6 |
| Heavy Atom Count | 16.0 |
| Classyfire Class | Harmala alkaloids |
| Scaffold Graph Node Level | C1CCC2C(C1)NC1CNCCC12 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 295.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 9H-pyrido[3,4-b]indole-1-carboxylic acid |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | 2.2 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C12H8N2O2 |
| Scaffold Graph Node Bond Level | c1ccc2c(c1)[nH]c1cnccc12 |
| Inchi Key | VNPNEGORDFERGK-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | 1-carboxy-beta-carboline |
| Esol Class | Soluble |
| Functional Groups | cC(=O)O, c[nH]c, cnc |
| Compound Name | 9H-pyrido(3,4-b)indole-1-carboxylic acid |
| Exact Mass | 212.059 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 212.059 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 212.2 |
| 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/C12H8N2O2/c15-12(16)11-10-8(5-6-13-11)7-3-1-2-4-9(7)14-10/h1-6,14H,(H,15,16) |
| Smiles | C1=CC=C2C(=C1)C3=C(N2)C(=NC=C3)C(=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 Picrasma Quassioides (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279