
 3-(2-carboxyethyl)-6-chloro-1H-indole-2-carboxylic Acid

 28 29  0  0  0  0  0  0  0  0999 V2000
    2.1881   -0.5263    0.0224 C   0  0  0  0  0
    1.0150   -1.2914    0.0149 C   0  0  0  0  0
   -0.2379   -0.6439   -0.0261 C   0  0  0  0  0
   -0.2651    0.7486   -0.0587 C   0  0  0  0  0
    0.8956    1.5329   -0.0527 C   0  0  0  0  0
    2.1214    0.8635   -0.0110 C   0  0  0  0  0
    3.5797    1.7816   -0.0009 Cl  0  0  0  0  0
   -1.5840    1.1221   -0.0961 N   0  0  0  0  0
   -2.4146    0.0243   -0.0729 C   0  0  0  0  0
   -1.5969   -1.1014   -0.0419 C   0  0  0  0  0
   -2.0400   -2.5360   -0.0218 C   0  0  0  0  0
   -2.2699   -3.0453    1.3972 C   0  0  0  0  0
   -2.6951   -4.4846    1.3873 C   0  0  0  0  0
   -2.7999   -5.2228    0.4231 O   0  0  0  0  0
   -2.9502   -4.9427    2.6292 O   0  0  0  0  0
   -3.8481    0.1220   -0.0785 C   0  0  0  0  0
   -4.6709   -0.7766   -0.0062 O   0  0  0  0  0
   -4.2422    1.4106   -0.1684 O   0  0  0  0  0
    3.1514   -1.0288    0.0538 H   0  0  0  0  0
    1.0766   -2.3757    0.0400 H   0  0  0  0  0
    0.8465    2.6163   -0.0793 H   0  0  0  0  0
   -1.9229    2.0747   -0.1269 H   0  0  0  0  0
   -1.2844   -3.1558   -0.5217 H   0  0  0  0  0
   -2.9522   -2.6533   -0.6197 H   0  0  0  0  0
   -3.0511   -2.4559    1.8904 H   0  0  0  0  0
   -1.3470   -2.9641    1.9829 H   0  0  0  0  0
   -3.2117   -5.8771    2.4895 H   0  0  0  0  0
   -5.2206    1.3329   -0.1673 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  2  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2 20  1  0  0  0
  3 10  1  0  0  0
  3  4  2  0  0  0
  4  8  1  0  0  0
  4  5  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6  7  1  0  0  0
  8  9  1  0  0  0
  8 22  1  0  0  0
  9 10  2  0  0  0
  9 16  1  0  0  0
 10 11  1  0  0  0
 11 12  1  0  0  0
 11 23  1  0  0  0
 11 24  1  0  0  0
 12 13  1  0  0  0
 12 25  1  0  0  0
 12 26  1  0  0  0
 13 15  1  0  0  0
 13 14  2  0  0  0
 15 27  1  0  0  0
 16 18  1  0  0  0
 16 17  2  0  0  0
 18 28  1  0  0  0
M  END

>  <Chemical Name>
3-(2-carboxyethyl)-6-chloro-1H-indole-2-carboxylic Acid

>  <PubChem CID>
4052279

>  <Formula>
C12H10ClNO4

>  <Molecular Weight>
267.665000

>  <IUPAC Name>
3-(2-carboxyethyl)-6-chloro-1H-indole-2-carboxylic acid

>  <XlogP>
2.3

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
C1=CC2=C(C=C1Cl)NC(=C2CCC(=O)O)C(=O)O

>  <Isomeric SMILES>
C1=CC2=C(C=C1Cl)NC(=C2CCC(=O)O)C(=O)O

>  <InChI Std. ID>
InChI=1S/C12H10ClNO4/c13-6-1-2-7-8(3-4-10(15)16)11(12(17)18)14-9(7)5-6/h1-2,5,14H,3-4H2,(H,15,16)(H,17,18)

>  <InChI Key>
YZBIEKKAKFEWIL-UHFFFAOYSA-N

