
 SCHEMBL6117628

 45 48  0  0  0  0  0  0  0  0999 V2000
    1.2243   -0.5330    0.2246 C   0  0  0  0  0
    2.7139   -0.6047    0.0593 C   0  0  0  0  0
    3.3324   -1.8510   -0.1221 C   0  0  0  0  0
    4.7297   -1.9279   -0.2953 C   0  0  0  0  0
    5.4900   -0.7613   -0.2615 C   0  0  0  0  0
    4.8847    0.4958   -0.0847 C   0  0  0  0  0
    3.4936    0.5524    0.0661 C   0  0  0  0  0
    6.8216   -1.1344   -0.4173 N   0  0  0  0  0
    6.9080   -2.5006   -0.6658 C   0  0  0  0  0
    5.6219   -3.0005   -0.5316 C   0  0  0  0  0
    8.1283   -3.2672   -0.9540 C   0  0  0  0  0
    9.0380   -2.8675   -1.9404 C   0  0  0  0  0
   10.1903   -3.6168   -2.1976 C   0  0  0  0  0
   10.4237   -4.8007   -1.5023 C   0  0  0  0  0
    9.5069   -5.2351   -0.5490 C   0  0  0  0  0
    8.3702   -4.4701   -0.2737 C   0  0  0  0  0
    7.9377   -0.1896   -0.3389 C   0  0  0  0  0
    8.8998   -0.4765    0.7896 C   0  0  0  0  0
    8.4683   -0.5237    2.1229 C   0  0  0  0  0
    9.3771   -0.7697    3.1559 C   0  0  0  0  0
   10.7277   -0.9756    2.8689 C   0  0  0  0  0
   11.1748   -0.9266    1.5454 C   0  0  0  0  0
   10.2646   -0.6599    0.5146 C   0  0  0  0  0
   12.5952   -1.1516    1.1802 C   0  0  0  0  0
   13.0934   -0.9368    0.0924 O   0  0  0  0  0
   13.3127   -1.6710    2.1906 O   0  0  0  0  0
    0.8889    0.4934    0.4065 H   0  0  0  0  0
    0.9093   -1.1427    1.0777 H   0  0  0  0  0
    0.7271   -0.8952   -0.6808 H   0  0  0  0  0
    2.7385   -2.7609   -0.1415 H   0  0  0  0  0
    5.4596    1.4156   -0.0724 H   0  0  0  0  0
    3.0230    1.5256    0.1912 H   0  0  0  0  0
    5.3467   -4.0425   -0.6335 H   0  0  0  0  0
    8.8578   -1.9764   -2.5334 H   0  0  0  0  0
   10.8996   -3.2804   -2.9492 H   0  0  0  0  0
   11.3131   -5.3891   -1.7117 H   0  0  0  0  0
    9.6730   -6.1690   -0.0190 H   0  0  0  0  0
    7.6694   -4.8240    0.4790 H   0  0  0  0  0
    7.5470    0.8224   -0.1999 H   0  0  0  0  0
    8.4296   -0.1896   -1.3154 H   0  0  0  0  0
    7.4168   -0.3759    2.3668 H   0  0  0  0  0
    9.0294   -0.8069    4.1848 H   0  0  0  0  0
   11.4223   -1.1720    3.6826 H   0  0  0  0  0
   10.6256   -0.6177   -0.5121 H   0  0  0  0  0
   14.1992   -1.8132    1.7984 H   0  0  0  0  0
  1  2  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  2  7  1  0  0  0
  2  3  2  0  0  0
  3  4  1  0  0  0
  3 30  1  0  0  0
  4  5  2  0  0  0
  4 10  1  0  0  0
  5  6  1  0  0  0
  5  8  1  0  0  0
  6  7  2  0  0  0
  6 31  1  0  0  0
  7 32  1  0  0  0
  8  9  1  0  0  0
  8 17  1  0  0  0
  9 10  2  0  0  0
  9 11  1  0  0  0
 10 33  1  0  0  0
 11 12  2  0  0  0
 11 16  1  0  0  0
 12 13  1  0  0  0
 12 34  1  0  0  0
 13 14  2  0  0  0
 13 35  1  0  0  0
 14 15  1  0  0  0
 14 36  1  0  0  0
 15 16  2  0  0  0
 15 37  1  0  0  0
 16 38  1  0  0  0
 17 18  1  0  0  0
 17 39  1  0  0  0
 17 40  1  0  0  0
 18 19  2  0  0  0
 18 23  1  0  0  0
 19 20  1  0  0  0
 19 41  1  0  0  0
 20 21  2  0  0  0
 20 42  1  0  0  0
 21 22  1  0  0  0
 21 43  1  0  0  0
 22 23  2  0  0  0
 22 24  1  0  0  0
 23 44  1  0  0  0
 24 26  1  0  0  0
 24 25  2  0  0  0
 26 45  1  0  0  0
M  END

>  <Chemical Name>
SCHEMBL6117628

>  <PubChem CID>
69670901

>  <Formula>
C23H19NO2

>  <Molecular Weight>
341.410000

>  <IUPAC Name>
3-[(5-methyl-2-phenylindol-1-yl)methyl]benzoic acid

>  <XlogP>
5.1

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
2

>  <Canonical SMILES>
CC1=CC2=C(C=C1)N(C(=C2)C3=CC=CC=C3)CC4=CC=CC(=C4)C(=O)O

>  <Isomeric SMILES>
CC1=CC2=C(C=C1)N(C(=C2)C3=CC=CC=C3)CC4=CC=CC(=C4)C(=O)O

>  <InChI Std. ID>
InChI=1S/C23H19NO2/c1-16-10-11-21-20(12-16)14-22(18-7-3-2-4-8-18)24(21)15-17-6-5-9-19(13-17)23(25)26/h2-14H,15H2,1H3,(H,25,26)

>  <InChI Key>
IUQINGUKJYNDBR-UHFFFAOYSA-N

