1-(7-Methoxy-9H-pyrido[3,4-b]indol-1-yl)ethan-1-one
PubChem CID: 188439
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| Compound Synonyms | arenarine c, 62230-10-8, 1-(7-Methoxy-9H-pyrido[3,4-b]indol-1-yl)ethan-1-one, 1-(7-methoxy-9H-pyrido[3,4-b]indol-1-yl)ethanone, Acetylnorharmin, 1-(7-Methoxy-9h-pyrido[3,4-b]indol-1-yl)-ethanone, 1-(7-Methoxy-9H-beta-carbolin-1-yl)ethanone, 1-Acetyl-1-demethylharmine, SCHEMBL645800, CHEMBL1957115, DTXSID20977806, BDBM50367591, DB-345376, CS-0046522, D72790 |
|---|---|
| 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 | COcccccc6)[nH]cc5ccnc6C=O)C |
| Heavy Atom Count | 18.0 |
| Classyfire Class | Harmala alkaloids |
| Scaffold Graph Node Level | C1CCC2C(C1)NC1CNCCC12 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 334.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | Q13627 |
| Iupac Name | 1-(7-methoxy-9H-pyrido[3,4-b]indol-1-yl)ethanone |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Target Id | NPT3114 |
| Xlogp | 2.3 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C14H12N2O2 |
| Scaffold Graph Node Bond Level | c1ccc2c(c1)[nH]c1cnccc12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SNGVLDNQSXBDPZ-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.1428571428571428 |
| Logs | -3.554 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.325 |
| Synonyms | arenarine c |
| Esol Class | Soluble |
| Functional Groups | cC(C)=O, cOC, c[nH]c, cnc |
| Compound Name | 1-(7-Methoxy-9H-pyrido[3,4-b]indol-1-yl)ethan-1-one |
| 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 | -3.1873688444444443 |
| Inchi | InChI=1S/C14H12N2O2/c1-8(17)13-14-11(5-6-15-13)10-4-3-9(18-2)7-12(10)16-14/h3-7,16H,1-2H3 |
| Smiles | CC(=O)C1=NC=CC2=C1NC3=C2C=CC(=C3)OC |
| 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 Arenaria Kansuensis (Plant) Rel Props:Source_db:npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Artemisia Schrenkiana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Peganum Harmala (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Trigonostemon Lii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all