ethyl 9H-pyrido[3,4-b]indole-1-carboxylate
PubChem CID: 11701473
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| Compound Synonyms | 72755-19-2, 1-Ethoxycarbonyl-beta-carboline, Kumujian A, ethyl 9H-pyrido[3,4-b]indole-1-carboxylate, 1-(Ethoxycarbonyl)-beta-carboline, 1-Carboethoxy-beta-carboline, SCHEMBL594486, CHEMBL3401839, CFXOOHNXLDSCHT-UHFFFAOYSA-N, MS-23404, DB-363563, CS-0530781, ethyl-9H-pyrido[3,4-b]indole-1-carboxylate, G70476 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 55.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2C(C1)CC1CCCCC12 |
| Np Classifier Class | Carboline alkaloids |
| Deep Smiles | CCOC=O)cncccc6[nH]cc5cccc6 |
| Heavy Atom Count | 18.0 |
| Classyfire Class | Harmala alkaloids |
| Scaffold Graph Node Level | C1CCC2C(C1)NC1CNCCC12 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 321.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P18031, n.a. |
| Iupac Name | ethyl 9H-pyrido[3,4-b]indole-1-carboxylate |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | 2.9 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C14H12N2O2 |
| Scaffold Graph Node Bond Level | c1ccc2c(c1)[nH]c1cnccc12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CFXOOHNXLDSCHT-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.1428571428571428 |
| Logs | -3.461 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.795 |
| Synonyms | 1-carboethoxy-beta-carboline, kumujian a |
| Esol Class | Soluble |
| Functional Groups | cC(=O)OC, c[nH]c, cnc |
| Compound Name | ethyl 9H-pyrido[3,4-b]indole-1-carboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 240.09 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 240.09 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 240.26 |
| 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 |
| Esol | -3.4741688444444443 |
| Inchi | InChI=1S/C14H12N2O2/c1-2-18-14(17)13-12-10(7-8-15-13)9-5-3-4-6-11(9)16-12/h3-8,16H,2H2,1H3 |
| Smiles | CCOC(=O)C1=NC=CC2=C1NC3=CC=CC=C23 |
| Nring | 3.0 |
| 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 Celastrus Angulatus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Picrasma Quassioides (Plant) Rel Props:Reference:ISBN:9788185042114 - 3. Outgoing r'ship
FOUND_INto/from Polygala Tenuifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all