N-Acetyltryptamine
PubChem CID: 70547
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | N-Acetyltryptamine, 1016-47-3, N-[2-(1H-Indol-3-yl)ethyl]acetamide, N-(2-(1H-indol-3-yl)ethyl)acetamide, Acetamide, N-[2-(1H-indol-3-yl)ethyl]-, Acetotryptamide, 3-(2-N-Acetylaminoethyl)indole, MFCD00209910, N-Acetyl-d3-tryptamine, CHEMBL33171, N-[2-(1H-Indol-3-yl)-ethyl]-acetamide, CHEBI:55515, Acetamide, N-(2-(1H-indol-3-yl)ethyl)-, 374572-55-1, SMR000686036, SR-01000075685, N-Acetyltryptamine, N10-Acetyltryptamine, Nb-Acetyltryptamine, Nomega-Acetyltryptamine, Nb-acetyltryptamine, Acetamide, N-(2-indol-3-ylethyl)-, Acetyltryptamine, N-, Tocris-0357, Lopac-A-7342, N-Acetyltryptamine, powder, 3-(2-Acetamidoethyl)indole, Lopac0_000101, MLS001250169, MLS002153204, SCHEMBL468850, ISUPSL100255, ACon1_000465, DTXSID30144042, HMS2270O21, HMS3260E04, HMS3266I05, HMS3411G05, HMS3675G05, N-[2-(indol-3-yl)ethyl]acetamide, Tox21_500101, BDBM50282758, PDSP1_001815, PDSP2_001798, STL352108, AKOS000639631, AKOS040759465, CCG-204196, LP00101, SDCCGSBI-0050089.P002, NCGC00015088-01, NCGC00015088-02, NCGC00015088-03, NCGC00015088-04, NCGC00015088-05, NCGC00015088-06, NCGC00015088-07, NCGC00015088-08, NCGC00015088-09, NCGC00024552-01, NCGC00024552-02, NCGC00024552-03, NCGC00024552-04, NCGC00024552-05, NCGC00024552-06, NCGC00260786-01, AS-63601, SY055334, Acetamide,N-[2-(1H-indol-3-yl)ethyl]-, N-[2-(1H-Indol-3-yl)ethyl]acetamide #, DB-255613, HY-100908, A2685, CS-0020578, EU-0033445, EU-0100101, A 7342, EN300-189721, N17090, Acetamide, N-(2-indol-3-ylethyl)- (7CI,8CI), Acetotryptamide N-Acetyl-2-(indol-3-yl)ethylamine, Acetamide, N-[2-(1H-indol-3-yl)ethyl]- (9CI), SR-01000075685-1, SR-01000075685-2, SR-01000075685-4, BRD-K73700643-001-04-7, BRD-K73700643-001-10-4, BRD-K73700643-001-11-2, Q27124335, Z26395416, N10-Acetyltryptamine, Nb-Acetyltryptamine, Nomega-Acetyltryptamine, NCGC00015088-09_C12H14N2O_N-[2-(1H-Indol-3-yl)ethyl]acetamide, N-Acetyltryptamine, N10-Acetyltryptamine, Nb-Acetyltryptamine, N-Acetyltryptamine, 7AN |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 44.9 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2CCCC2C1 |
| Np Classifier Class | Simple indole alkaloids |
| Deep Smiles | CC=O)NCCcc[nH]cc5cccc6 |
| Heavy Atom Count | 15.0 |
| Classyfire Class | Indoles and derivatives |
| Scaffold Graph Node Level | C1CCC2NCCC2C1 |
| Classyfire Subclass | Indoles |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 230.0 |
| Database Name | cmaup_ingredients;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P49285, P48039, P49286, Q03164, P02545, P02791, P16473, n.a., P33261, P14618, P00811, P54132, O15648, P83916, Q9UIF8, P05177, O89049, P39748, P84022, O75496, Q9NUW8, P27695, P0DTD1 |
| Iupac Name | N-[2-(1H-indol-3-yl)ethyl]acetamide |
| Prediction Hob | 1.0 |
| Class | Indoles and derivatives |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Target Id | NPT483, NPT210, NPT213, NPT52, NPT58, NPT208 |
| Xlogp | 1.8 |
| Superclass | Organoheterocyclic compounds |
| Subclass | Indoles |
| Gsk 4 400 Rule | True |
| Molecular Formula | C12H14N2O |
| Scaffold Graph Node Bond Level | c1ccc2[nH]ccc2c1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NVUGEQAEQJTCIX-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.25 |
| Logs | -1.874 |
| Rotatable Bond Count | 3.0 |
| Logd | 1.354 |
| Synonyms | N-Acetyltryptamine monohydrochloride, n-2-1h-indol-3-ylethylacetamide, nb-acetyltryptamine |
| Esol Class | Very soluble |
| Functional Groups | CNC(C)=O, c[nH]c |
| Compound Name | N-Acetyltryptamine |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 202.111 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 202.111 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 202.25 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -2.5558934 |
| Inchi | InChI=1S/C12H14N2O/c1-9(15)13-7-6-10-8-14-12-5-3-2-4-11(10)12/h2-5,8,14H,6-7H2,1H3,(H,13,15) |
| Smiles | CC(=O)NCCC1=CNC2=CC=CC=C21 |
| Nring | 2.0 |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | 3-alkylindoles |
| Np Classifier Superclass | Tryptophan alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Catharanthus Roseus (Plant) Rel Props:Reference:https://doi.org/10.1093/database/bav075 - 2. Outgoing r'ship
FOUND_INto/from Chenopodium Album (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/17019936 - 3. Outgoing r'ship
FOUND_INto/from Pistacia Vera (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all