4-Hydroxy-1H-indole-3-acetic acid; Me ether, nitrile
AlkaPlorer ID: AK042607
Synonym: 4-Methoxy-1H-indole-3-acetonitrile, 3-(Cyanomethyl)-4-methoxyindole, Arvelexin
IUPAC Name: 2-(4-methoxy-1H-indol-3-yl)acetonitrile
Structure
SMILES: COC1=CC=CC2=C1C(CC#N)=CN2
InChI: InChI=1S/C11H10N2O/c1-14-10-4-2-3-9-11(10)8(5-6-12)7-13-9/h2-4,7,13H,5H2,1H3
InChIKey: DHOVDDVYXBMXDM-UHFFFAOYSA-N
Reference
Alkaloids from the Root of <i>Isatis indigotica</i>
PubChem CID: 119406
CAS: 4837-74-5
LOTUS: LTS0085457
NPASS: NPC13880
COCONUT: CNP0292664
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Thlaspi arvense | Thlaspi | Brassicaceae | Brassicales | Magnoliopsida | Streptophyta | Viridiplantae | Eukaryota |
Properties Information
Molecule Weight: 186.214
TPSA？: 48.81
MolLogP？: 2.24258
Number of H-Donors: 1
Number of H-Acceptors: 2
RingCount: 2
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Homo sapiens | A549 | Activity | nan | None | 10.1021/np3002833 |
| Homo sapiens | Bel-7402 | Activity | nan | None | 10.1021/np3002833 |
| Homo sapiens | BGC-823 | Activity | nan | None | 10.1021/np3002833 |
| Homo sapiens | HCT-8 | Activity | nan | None | 10.1021/np3002833 |
| Homo sapiens | KETR3 | Activity | nan | None | 10.1021/np3002833 |
| Homo sapiens | MCF7 | Activity | nan | None | 10.1021/np3002833 |
| Human alphaherpesvirus 1 | Human alphaherpesvirus 1 | Activity | nan | None | 10.1021/np3002833 |
| Human immunodeficiency virus 1 | Human immunodeficiency virus 1 | Activity | nan | None | 10.1021/np3002833 |
| Influenza A virus | Influenza A virus | IC50 | 3700.0 | nM | 10.1021/np3002833 |
| Mus musculus | RAW264.7 | IC50 | 13920.0 | nM | 10.1016/j.bmcl.2013.02.114 |
| Mus musculus | RAW264.7 | IC50 | 83600.0 | nM | 10.1016/j.bmcl.2013.02.114 |
| Mus musculus | RAW264.7 | IC50 | 206600.0 | nM | 10.1016/j.bmcl.2013.02.114 |