5-Bromotryptamine
PubChem CID: 77158
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| Compound Synonyms | 5-Bromotryptamine, 3610-42-2, 2-(5-bromo-1H-indol-3-yl)ethanamine, 5-Bromo-1H-indole-3-ethylamine, 2-(5-BROMO-1H-INDOL-3-YL)ETHAN-1-AMINE, CHEMBL1288717, 2-(5-BROMO-1H-INDOL-3-YL)-ETHYLAMINE, EINECS 222-779-8, 3-(2-Aminoethyl)-5-bromoindole, 5-bromo-tryptamine, 5-Br-T, Oprea1_552997, SCHEMBL1520598, DTXSID40957504, AB6400, BDBM50331288, MFCD00130169, AKOS005207534, AB03690, BP-13334, PD094242, CS-0270630, NS00047013, EN300-133743, F2113-0573 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 41.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2CCCC2C1 |
| Np Classifier Class | Simple indole alkaloids |
| Deep Smiles | NCCcc[nH]cc5ccBr)cc6 |
| Heavy Atom Count | 13.0 |
| Classyfire Class | Indoles and derivatives |
| Scaffold Graph Node Level | C1CCC2NCCC2C1 |
| Classyfire Subclass | Tryptamines and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 174.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-(5-bromo-1H-indol-3-yl)ethanamine |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 1.3 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C10H11BrN2 |
| Scaffold Graph Node Bond Level | c1ccc2[nH]ccc2c1 |
| Inchi Key | CGHUQJRRADEHTQ-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | 5-bromotryptamine |
| Esol Class | Soluble |
| Functional Groups | CN, cBr, c[nH]c |
| Compound Name | 5-Bromotryptamine |
| Exact Mass | 238.011 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 238.011 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 239.11 |
| 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/C10H11BrN2/c11-8-1-2-10-9(5-8)7(3-4-12)6-13-10/h1-2,5-6,13H,3-4,12H2 |
| Smiles | C1=CC2=C(C=C1Br)C(=CN2)CCN |
| 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 Catharanthus Roseus (Plant) Rel Props:Reference:https://doi.org/10.1093/database/bav075