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1H-Indole-3-acetic acid; Nitrile 

AlkaPlorer ID: AK015406

Synonym: 1H-Indole-3-acetonitrile, 3-Cyanomethyl-1H-indole 

IUPAC Name: 2-(1H-indol-3-yl)acetonitrile

Structure

SMILES: N#CCC1=CNC2=CC=CC=C12

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InChI: InChI=1S/C10H8N2/c11-6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5H2

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InChIKey: DMCPFOBLJMLSNX-UHFFFAOYSA-N

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Source

Species Genus Family Order Class Phylum Kingdom Domain

Properties Information

Molecule Weight: 156.188

TPSA？: 39.58

MolLogP？: 2.23398

Number of H-Donors: 1

Number of H-Acceptors: 1

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
Mus musculus Tryptophan 2,3-dioxygenase IC50 80000.0 nM 10.1021/jm2006782
None NON-PROTEIN TARGET LD50 80.0 uM 10.1021/jm2006782

Metabolism Information

AKRT ID Reaction Reaction Link ID
AKRT015598 N#CC(SC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)O)c1c[nH]c2ccccc12>>N#CCc1c[nH]c2ccccc12 MNXR176123
AKRT015645 N#CCc1c[nH]c2ccccc12.OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O>>O=S(=O)(O)O/N=C(\Cc1c[nH]c2ccccc12)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O MNXR173365
AKRT015646 N#CCc1c[nH]c2ccccc12.OC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O>>O=S(=O)(O)O/N=C(\Cc1c[nH]c2ccccc12)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O MNXR173366
AKRT015647 N#CCc1c[nH]c2ccccc12>>N#C/C=C1\C=Nc2ccccc21 MNXR184780
AKRT015648 N#CCc1c[nH]c2ccccc12>>N#CC(O)c1c[nH]c2ccccc12 RXN-19839
AKRT015649 N#CCc1c[nH]c2ccccc12>>NC(=O)Cc1c[nH]c2ccccc12 RXN-7567
AKRT015650 N#CCc1c[nH]c2ccccc12>>O=C(O)Cc1c[nH]c2ccccc12 RXN-1404
AKRT015651 N#CCc1c[nH]c2ccccc12>>O=S(=O)(O)O/N=C(/[S-])Cc1c[nH]c2ccccc12 MNXR177970
AKRT022269 O/N=C/Cc1c[nH]c2ccccc12>>N#CCc1c[nH]c2ccccc12 RXN-19838
AKRT022284 O/N=C\Cc1c[nH]c2ccccc12>>N#CCc1c[nH]c2ccccc12 RXN-19841
AKRT023904 O=S(=O)(O)O/N=C(\[S-])Cc1c[nH]c2ccccc12>>N#CCc1c[nH]c2ccccc12 RXNQT-4351
AKRT023909 O=S(=O)(O)ON=C(Cc1c[nH]c2ccccc12)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O>>N#CCc1c[nH]c2ccccc12 R04094