1H-Indole-3-ethanamine, 7-chloro-
PubChem CID: 145709
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| Compound Synonyms | 3804-16-8, 2-(7-chloro-1H-indol-3-yl)ethanamine, 1H-Indole-3-ethanamine, 7-chloro-, CHEMBL3330643, 2-(7-CHLORO-1H-INDOL-3-YL)ETHAN-1-AMINE, 7-Chloro-1H-indole-ethanamine, 7-chloro-1H-indole-3-ethanamine, 7-chlorotryptamine, SCHEMBL2535159, DTXSID50191457, QKRNGBURTLCWBQ-UHFFFAOYSA-N, 7-chloro-1 H-indole-3-ethanamine, DAA80416, BDBM50025219, AKOS006303589, EN300-194465, F70441 |
|---|---|
| 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]cc5cccc6Cl |
| 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-(7-chloro-1H-indol-3-yl)ethanamine |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 2.0 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C10H11ClN2 |
| Scaffold Graph Node Bond Level | c1ccc2[nH]ccc2c1 |
| Inchi Key | QKRNGBURTLCWBQ-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | 7-chlorotryptamine |
| Esol Class | Soluble |
| Functional Groups | CN, cCl, c[nH]c |
| Compound Name | 1H-Indole-3-ethanamine, 7-chloro- |
| 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/c11-9-3-1-2-8-7(4-5-12)6-13-10(8)9/h1-3,6,13H,4-5,12H2 |
| Smiles | C1=CC2=C(C(=C1)Cl)NC=C2CCN |
| 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