
 1-(2-methylbenzyl)-1H-indole-2,3-dione

 32 34  0  0  0  0  0  0  0  0999 V2000
    4.6479   -1.9950   -0.3373 C   0  0  0  0  0
    4.1555   -0.5749   -0.2498 C   0  0  0  0  0
    5.0883    0.4677   -0.3836 C   0  0  0  0  0
    4.6942    1.7996   -0.2734 C   0  0  0  0  0
    3.3648    2.1085   -0.0139 C   0  0  0  0  0
    2.4266    1.0857    0.1244 C   0  0  0  0  0
    2.7950   -0.2659   -0.0175 C   0  0  0  0  0
    1.7573   -1.3604    0.1593 C   0  0  0  0  0
    0.4272   -1.0316   -0.3076 N   0  0  0  0  0
    0.0641   -0.8046   -1.6475 C   0  0  0  0  0
    0.8651   -0.7776   -2.7738 C   0  0  0  0  0
    0.2546   -0.5149   -4.0081 C   0  0  0  0  0
   -1.1327   -0.2906   -4.1026 C   0  0  0  0  0
   -1.9363   -0.3233   -2.9631 C   0  0  0  0  0
   -1.3076   -0.5801   -1.7602 C   0  0  0  0  0
   -1.8787   -0.6770   -0.4181 C   0  0  0  0  0
   -3.0399   -0.5430   -0.1080 O   0  0  0  0  0
   -0.6857   -0.9933    0.5174 C   0  0  0  0  0
   -0.7665   -1.1740    1.7137 O   0  0  0  0  0
    5.7280   -2.0372   -0.5144 H   0  0  0  0  0
    4.1629   -2.5193   -1.1663 H   0  0  0  0  0
    4.4479   -2.5217    0.6014 H   0  0  0  0  0
    6.1386    0.2470   -0.5646 H   0  0  0  0  0
    5.4285    2.5944   -0.3749 H   0  0  0  0  0
    3.0573    3.1458    0.0901 H   0  0  0  0  0
    1.3974    1.3584    0.3482 H   0  0  0  0  0
    1.7143   -1.6125    1.2256 H   0  0  0  0  0
    2.0466   -2.2711   -0.3752 H   0  0  0  0  0
    1.9366   -0.9386   -2.7240 H   0  0  0  0  0
    0.8632   -0.4787   -4.9103 H   0  0  0  0  0
   -1.5798   -0.0882   -5.0741 H   0  0  0  0  0
   -3.0070   -0.1541   -3.0141 H   0  0  0  0  0
  1  2  1  0  0  0
  1 20  1  0  0  0
  1 21  1  0  0  0
  1 22  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 23  1  0  0  0
  4  5  2  0  0  0
  4 24  1  0  0  0
  5  6  1  0  0  0
  5 25  1  0  0  0
  6  7  2  0  0  0
  6 26  1  0  0  0
  7  8  1  0  0  0
  8  9  1  0  0  0
  8 27  1  0  0  0
  8 28  1  0  0  0
  9 18  1  0  0  0
  9 10  1  0  0  0
 10 15  1  0  0  0
 10 11  2  0  0  0
 11 12  1  0  0  0
 11 29  1  0  0  0
 12 13  2  0  0  0
 12 30  1  0  0  0
 13 14  1  0  0  0
 13 31  1  0  0  0
 14 15  2  0  0  0
 14 32  1  0  0  0
 15 16  1  0  0  0
 16 18  1  0  0  0
 16 17  2  0  0  0
 18 19  2  0  0  0
M  END

>  <Chemical Name>
1-(2-methylbenzyl)-1H-indole-2,3-dione

>  <PubChem CID>
1721573

>  <Formula>
C16H13NO2

>  <Molecular Weight>
251.285000

>  <IUPAC Name>
1-[(2-methylphenyl)methyl]indole-2,3-dione

>  <XlogP>
2.400

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
2

>  <Canonical SMILES>
CC1=CC=CC=C1CN2C3=CC=CC=C3C(=O)C2=O

>  <Isomeric SMILES>
CC1=CC=CC=C1CN2C3=CC=CC=C3C(=O)C2=O

>  <InChI Std. ID>
InChI=1S/C16H13NO2/c1-11-6-2-3-7-12(11)10-17-14-9-5-4-8-13(14)15(18)16(17)19/h2-9H,10H2,1H3

>  <InChI Key>
BDMQEKTUDOKLEI-UHFFFAOYSA-N

