Ketcher 11141716552D 1   1.00000     0.00000     0

 12 13  0     0  0            999 V2000
   20.7919  -11.4781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7431  -11.1691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7919  -12.4781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9260  -10.9781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3308  -11.9781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7431  -12.7871    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.9260  -12.9780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0599  -11.4781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0599  -12.4781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0520  -10.2181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0302  -10.0101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0083   -9.8022    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0     0  0
  1  3  1  0     0  0
  1  4  2  0     0  0
  2  5  2  0     0  0
  2 10  1  0     0  0
  3  6  1  0     0  0
  3  7  2  0     0  0
  4  8  1  0     0  0
  7  9  1  0     0  0
  5  6  1  0     0  0
  8  9  2  0     0  0
 10 11  1  0     0  0
 12 11  3  0     0  0
M  END
> <ID>
CHEBI:17566

> <NAME>
indole-3-acetonitrile

> <DEFINITION>
A nitrile that is acetonitrile where one of the methyl hydrogens is substituted by a 1H-indol-3-yl group.

> <STAR>
3

> <SECONDARY_ID>
CHEBI:24804; CHEBI:11841; CHEBI:1559

> <SYNONYM>
Indole-3-acetonitrile; Indol-3-ylacetonitrile; 3-indolylacetonitrile; 3-Indoleacetonitrile; 3-(cyanomethyl)indole; (Indole-3-yl)acetonitrile; (Indol-3-yl)acetonitrile; (indol-3-yl)acetonitrile

> <IUPAC_NAME>
1H-indol-3-ylacetonitrile

> <FORMULA>
C10H8N2; C10H8N2

> <MASS>
156.184

> <MONOISOTOPIC_MASS>
156.06875

> <CHARGE>
0

> <SMILES>
C1=2C(=CNC1=CC=CC2)CC#N

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

> <INCHIKEY>
DMCPFOBLJMLSNX-UHFFFAOYSA-N

> <CAS_REGISTRY_NUMBER>
771-51-7

> <REAXYS_REGISTRY_NUMBER>
125488

> <CHEMIDPLUS>
771-51-7

> <KEGG_COMPOUND_ACCESSION>
C02938

> <KNAPSACK_ACCESSION>
C00000107

> <METACYC_ACCESSION>
INDOLEYL-CPD

> <NIST_CHEMISTRY_WEBBOOK>
771-51-7

> <PUBMED_CITATION>
11867093; 20649646; 21619597; 2342128; 24837382

$$$$