1-(9H-pyrido[3,4-b]indol-1-yl)ethanone
PubChem CID: 638667
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| Compound Synonyms | 1-Acetyl-beta-carboline, 50892-83-6, 1-(9H-pyrido[3,4-b]indol-1-yl)ethanone, 1-Acetyl-, A-carboline, CHEBI:69598, 1-(9H-Pyrido[3,4-b]indol-1-yl)ethan-1-one, CHEMBL1682931, 1-Acetyl-carboline, ethanone, 1-(9H-pyrido[3,4-b]indol-1-yl)-, 1-Acetyl-b-carboline, 1-acetyl beta carboline, 1-acetyl beta-carboline, 1-Acetyl-??-carboline, 1-ACETYL-?-CARBOLINE, SCHEMBL4069498, DTXSID70348587, 1-(9H-beta-carbolin-1-yl)ethanone, BDBM50613090, EX-A11095, MFCD18803841, AKOS030597436, FS-7524, HY-W060074, DB-362937, CS-0046518, D72789, 1-(9H-PYRIDO[3,4-B]INDOL-1-YL)-ETHANONE, Q27137940, InChI=1/C13H10N2O/c1-8(16)12-13-10(6-7-14-12)9-4-2-3-5-11(9)15-13/h2-7,15H,1H |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 45.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2C(C1)CC1CCCCC12 |
| Np Classifier Class | Carboline alkaloids |
| Deep Smiles | CC=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 | 292.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | n.a., P18031 |
| Iupac Name | 1-(9H-pyrido[3,4-b]indol-1-yl)ethanone |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | 2.3 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C13H10N2O |
| Scaffold Graph Node Bond Level | c1ccc2c(c1)[nH]c1cnccc12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NXZSUJKPVSDFNF-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.0769230769230769 |
| Logs | -3.2 |
| Rotatable Bond Count | 1.0 |
| Logd | 2.198 |
| Synonyms | 1-acetyl-beta-carboline, 1-acetyl-beta-carboline (i) |
| Esol Class | Soluble |
| Functional Groups | cC(C)=O, c[nH]c, cnc |
| Compound Name | 1-(9H-pyrido[3,4-b]indol-1-yl)ethanone |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 210.079 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 210.079 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 210.23 |
| 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 | -3.1466132 |
| Inchi | InChI=1S/C13H10N2O/c1-8(16)12-13-10(6-7-14-12)9-4-2-3-5-11(9)15-13/h2-7,15H,1H3 |
| Smiles | CC(=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 Ailanthus Altissima (Plant) Rel Props:Reference:ISBN:9770972795006 - 2. Outgoing r'ship
FOUND_INto/from Ailanthus Triphysa (Plant) Rel Props:Reference:ISBN:9788185042084 - 3. Outgoing r'ship
FOUND_INto/from Cordyceps Sinensis (Plant) Rel Props:Source_db:npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Picrasma Quassioides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all