
 CHEMBL236840

 76 79  0  0  0  0  0  0  0  0999 V2000
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    2.2479    4.6019    0.5868 H   0  0  0  0  0
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   -0.3321    7.8490    0.7283 H   0  0  0  0  0
   -1.1962    9.0280    2.4838 H   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL236840

>  <PubChem CID>
44434634

>  <Formula>
C33H36ClN3O3

>  <Molecular Weight>
558.119000

>  <IUPAC Name>
N-(4-aminobutyl)-2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-N-[(E)-2-methyl-3-phenylprop-2-enyl]acetamide

>  <XlogP>
6.700

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC1=C(C2=C(N1C(=O)C3=CC=C(C=C3)Cl)C=CC(=C2)OC)CC(=O)N(CCCCN)CC(=CC4=CC=CC=C4)C

>  <Isomeric SMILES>
CC1=C(C2=C(N1C(=O)C3=CC=C(C=C3)Cl)C=CC(=C2)OC)CC(=O)N(CCCCN)C/C(=C/C4=CC=CC=C4)/C

>  <InChI Std. ID>
InChI=1S/C33H36ClN3O3/c1-23(19-25-9-5-4-6-10-25)22-36(18-8-7-17-35)32(38)21-29-24(2)37(31-16-15-28(40-3)20-30(29)31)33(39)26-11-13-27(34)14-12-26/h4-6,9-16,19-20H,7-8,17-18,21-22,35H2,1-3H3/b23-19+

>  <InChI Key>
BXQPDOCYIGQSTK-FCDQGJHFSA-N

