5-chloro-1H-indole-3-ethylamine
PubChem CID: 77379
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| Compound Synonyms | 5-Chlorotryptamine, 3764-94-1, 2-(5-chloro-1H-indol-3-yl)ethanamine, 1H-Indole-3-ethanamine, 5-chloro-, 5-Chloro-1H-indole-3-ethylamine, 5-Chloro-1H-indole-3-ethanamine, 2-(5-chloro-1H-indol-3-yl)ethan-1-amine, EINECS 223-184-6, CHEMBL1288716, DTXSID50191073, MFCD00130168, 2-(5-Chloranyl-1~{h}-Indol-3-Yl)ethanamine, 6SO, Indole, 3-(2-aminoethyl)-5-chloro-, 2-(5-Chloro-1H-indol-3-yl)ethylamine, 2-(5-Chloro-1H-indol-3-yl)-ethylamine, CBMicro_013645, 5-Cl-T, Oprea1_792077, SCHEMBL626030, DTXCID60113564, HMS1613J03, ALBB-004962, SMSF0003286, AB6844, BBL010651, BDBM50331286, CCG-20517, STK386806, AKOS000266602, 9V4S232P62, AB03687, CB05124, 2-(5-chloro-1H-indol-3-yl) ethanamine, AS-44802, PD094244, SY027680, 2-(5-Chloro-1H-indol-3-yl)ethylamine #, DB-013913, EU-0011875, NS00030235, EN300-144160, AE-641/02314061, 2-(5-CHLORO-1H-INDOL-3-YL)-1-ETHANAMINE, 223-184-6 |
|---|---|
| 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]cc5ccCl)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-chloro-1H-indol-3-yl)ethanamine |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 1.2 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C10H11ClN2 |
| Scaffold Graph Node Bond Level | c1ccc2[nH]ccc2c1 |
| Inchi Key | FVQKQPVVCKOWLM-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | 5-chlorotryptamine |
| Esol Class | Soluble |
| Functional Groups | CN, cCl, c[nH]c |
| Compound Name | 5-chloro-1H-indole-3-ethylamine |
| Exact Mass | 194.061 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 194.061 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 194.66 |
| 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/C10H11ClN2/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=C1Cl)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