(5S,10aS)-5-(5-Chloro-1H-indol-3-yl)-8,9,10a,11-tetrahydro-9-methyl-5H-1,3-di...
C22H18ClN3O4
1395347-24-6 Copyright (C) 2023 ACS
 31 36  0  0  1  0  0  0  0  0999 V2000
    7.5951    7.8130    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6752    2.4782    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2152    5.1457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.0553    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.0551    5.1457    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2851    3.8119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5951    5.1457    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0551    2.4782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7450    3.8119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3651    3.8119    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3651    6.4794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5951    2.4782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2851    1.1445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9750    2.4782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9052    3.8119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9052    6.4794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7450    1.1445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4687    2.1580    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6752    5.1457    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7146    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3078    0.6265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2851    6.4794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7535    6.6403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9116    7.8862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4333    8.1468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6091    5.6099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7670    8.9168    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9686    8.6226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1444    6.0857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8242    7.5920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1351    2.4782    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2 15  2  0  0  0  0
  3 19  1  0  0  0  0
  4 29  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 22  1  1  0  0  0
  6  8  1  0  0  0  0
  6  9  2  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  2  0  0  0  0
  9 14  1  0  0  0  0
 10 12  1  0  0  0  0
 10 15  1  0  0  0  0
 10 31  1  1  0  0  0
 11 16  1  0  0  0  0
 13 17  1  0  0  0  0
 14 17  2  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 20 21  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 23 25  1  0  0  0  0
 23 26  2  0  0  0  0
 24 27  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  2  0  0  0  0
 26 29  1  0  0  0  0
 28 30  1  0  0  0  0
 29 30  2  0  0  0  0
M  END
> <cas.rn>
1395347-24-6

> <cas.index.name>
5H-1,3-Dioxolo[4,5-g]pyrazino[1,2-b]isoquinoline-7,10-dione, 5-(5-chloro-1H-indol-3-yl)-8,9,10a,11-tetrahydro-9-methyl-, (5S,10aS)-

> <molecular.formula>
C22H18ClN3O4

> <molecular.weight>
423.85

> <boiling.point.predicted>
714.9±60.0 °C    Press: 760 Torr

> <density.predicted>
1.58±0.1 g/cm3    Temp: 20 °C; Press: 760 Torr

> <pka.predicted>
15.58±0.30    Most Acidic Temp: 25 °C

$$$$
