Marvin  03091216022D          

 22 23  0  0  0  0            999 V2000
   13.1443   -3.8760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3471   -4.0131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4169   -3.0973    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0299   -6.1081    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.5491   -5.4574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2884   -5.8486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2884   -5.0161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0745   -4.7917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5246   -6.2471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5617   -4.5952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8479   -4.9697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8348   -5.8392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1582   -4.5618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4395   -4.9668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7293   -4.5468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0105   -4.9518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3005   -4.5319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5818   -4.9369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5818   -5.7618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2961   -6.1744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0106   -5.7618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7251   -6.1744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  8  2  1  0  0  0  0
  5  4  1  0  0  0  0
  6  4  1  0  0  0  0
  8  5  2  0  0  0  0
  7  6  2  0  0  0  0
  9  6  1  0  0  0  0
  8  7  1  0  0  0  0
 10  7  1  0  0  0  0
 12  9  2  0  0  0  0
 11 10  2  0  0  0  0
 12 11  1  0  0  0  0
 13 11  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
> <ID>
CHEBI:64149

> <NAME>
5-nonyloxytryptamine

> <DEFINITION>
A tryptamine derivative that consists of serotonin bearing an additional O-nonyl substituent. 5-HT1B selective agonist, several times more potent than sumatriptan and inactive as a 5-HT1A agonist (Ki at 5-HT1B = 1 nM, selectivity over 5-HT1A > 300-fold).

> <STAR>
3

> <SYNONYM>
O-nonylserotonin; 5-(Nonyloxy)tryptamine; 5-(Nonyloxy)-1H-indole-3-ethanamine; 3-(2-aminoethyl)-5-nonyloxyindole

> <IUPAC_NAME>
2-[5-(nonyloxy)-1H-indol-3-yl]ethanamine

> <FORMULA>
C19H30N2O

> <MASS>
302.45430

> <MONOISOTOPIC_MASS>
302.23581

> <CHARGE>
0

> <SMILES>
CCCCCCCCCOc1ccc2[nH]cc(CCN)c2c1

> <INCHI>
InChI=1S/C19H30N2O/c1-2-3-4-5-6-7-8-13-22-17-9-10-19-18(14-17)16(11-12-20)15-21-19/h9-10,14-15,21H,2-8,11-13,20H2,1H3

> <INCHIKEY>
YHSMSRREJYOGQJ-UHFFFAOYSA-N

> <CAS_REGISTRY_NUMBER>
157798-12-4

> <REAXYS_REGISTRY_NUMBER>
7077925

> <CHEMIDPLUS>
157798-12-4

> <LINCS_ACCESSION>
LSM-20005

$$$$