Ketcher 05021715462D 1   1.00000     0.00000     0

 15 16  0     0  0            999 V2000
   13.5512   -4.4680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4159   -4.9707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4159   -5.9705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5512   -6.4677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5512   -7.4674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4159   -7.9701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2806   -7.4674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2806   -6.4677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2318   -6.1596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8208   -6.9703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2318   -7.7809    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.5452   -5.2084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8751   -4.4680    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.1832   -3.5169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4912   -2.5657    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0     0  0
  2  3  1  0     0  0
  3  4  2  0     0  0
  3  8  1  0     0  0
  4  5  1  0     0  0
  5  6  2  0     0  0
  6  7  1  0     0  0
  7  8  2  0     0  0
  7 11  1  0     0  0
  8  9  1  0     0  0
  9 10  2  0     0  0
  9 12  1  0     0  0
 10 11  1  0     0  0
 12 13  1  0     0  0
 13 14  2  0     0  0
 14 15  2  0     0  0
M  END
> <ID>
CHEBI:136938

> <NAME>
(4-methoxyindol-3-ylmethyl)isothiocyanate

> <DEFINITION>
A member of the class of indoles that is 1H-indole carrying isothiocyanatomethyl and methoxy substituents at positions 3 and 4 respectively.

> <STAR>
3

> <SYNONYM>
4-methoxyindol-3-ylmethyl isothiocyanate; 4-methoxy-3-indolylmethylisothiocyanate; 3-(isothiocyanatomethyl)-4-methoxyindole

> <IUPAC_NAME>
3-(isothiocyanatomethyl)-4-methoxy-1H-indole

> <FORMULA>
C11H10N2OS

> <MASS>
218.276

> <MONOISOTOPIC_MASS>
218.05138

> <CHARGE>
0

> <SMILES>
COC1=CC=CC2=C1C(=CN2)CN=C=S

> <INCHI>
InChI=1S/C11H10N2OS/c1-14-10-4-2-3-9-11(10)8(6-13-9)5-12-7-15/h2-4,6,13H,5H2,1H3

> <INCHIKEY>
IMQUXUBOZWPMFX-UHFFFAOYSA-N

> <REAXYS_REGISTRY_NUMBER>
31836797

> <METACYC_ACCESSION>
CPDQT-433

$$$$