(3Z)-3-[[4-[[[2-(Diethylamino)ethyl]amino]carbonyl]-3,5-dimethyl-1H-pyrrol-2-...
C25H33N5O3
2417674-27-0 Copyright (C) 2025 ACS
 33 35  0  0  0  0  0  0  0  0999 V2000
   11.7506    6.9681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7812    9.6786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.6922    8.1386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0259    8.9086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3595    8.1386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3595    6.5986    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.6932    8.9086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3878    3.9075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0559    4.2577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5494    4.5778    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5317    2.7930    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5190    3.4333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0127    3.7535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9821    2.6091    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4580    1.1444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4759    2.9292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4276    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.3940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3593    7.5348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6911    8.9086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2264    8.4328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6911   10.4486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0248    8.1386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3212    9.6786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2264   10.9245    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.0248   11.2186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3584    8.9086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3584   10.4486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2443    6.6479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6178    5.2411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0998    7.6785    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0863    5.4020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7661    6.9085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  2  0  0  0  0
  1 29  1  0  0  0  0
  2 24  2  0  0  0  0
  3  4  1  0  0  0  0
  3 27  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  8 30  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
  9 32  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 19 33  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  2  0  0  0  0
 21 24  1  0  0  0  0
 22 25  1  0  0  0  0
 22 26  2  0  0  0  0
 23 27  1  0  0  0  0
 24 25  1  0  0  0  0
 26 28  1  0  0  0  0
 27 28  2  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 30 32  1  0  0  0  0
 31 33  1  0  0  0  0
 32 33  2  0  0  0  0
M  END
> <cas.rn>
2417674-27-0

> <ca.index.name>
1H-Indole-5-propanamide, 3-[[4-[[[2-(diethylamino)ethyl]amino]carbonyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylene]-2,3-dihydro-2-oxo-, (3Z)-

> <molecular.formula>
C25H33N5O3

> <smiles.canonical>
O=C1NC2=CC=C(C=C2C1=CC=3NC(=C(C(=O)NCCN(CC)CC)C3C)C)CCC(=O)N

> <smiles.isomeric>
C(=C\1/C=2C(NC1=O)=CC=C(CCC(N)=O)C2)\C3=C(C)C(C(NCCN(CC)CC)=O)=C(C)N3

> <molecular.weight>
451.56

> <melting.point.experimental>
250-253 °C

> <boiling.point.predicted>
712.949±60.00 °C    Press: 760.00 Torr

> <density.predicted>
1.221±0.06 g/cm3    Temp: 25 °C; Press: 760 Torr

> <pka.predicted>
13.125±0.20    Most Acidic Temp: 25 °C

$$$$
