
 SCHEMBL6530223

 51 54  0  0  0  0  0  0  0  0999 V2000
    2.7231    0.2042    5.0409 C   0  0  0  0  0
    2.1777    0.2603    3.6191 C   0  0  0  0  0
    3.0189    1.0556    2.7240 N   0  0  0  0  0
    2.5155    1.0466    1.3494 C   0  0  0  0  0
    3.3269    2.1475    0.6892 C   0  0  0  0  0
    3.5059    3.2000    1.7900 C   0  0  0  0  0
    3.1152    2.4749    3.0915 C   0  0  0  0  0
    4.8862    3.8005    1.8125 C   0  0  0  0  0
    6.0739    3.1204    1.9972 C   0  0  0  0  0
    7.1061    4.0190    1.9099 N   0  0  0  0  0
    6.6308    5.3020    1.7316 C   0  0  0  0  0
    5.2334    5.1844    1.6476 C   0  0  0  0  0
    4.4598    6.3510    1.4388 C   0  0  0  0  0
    5.0837    7.5951    1.3145 C   0  0  0  0  0
    6.4670    7.6862    1.4240 C   0  0  0  0  0
    7.2626    6.5528    1.6273 C   0  0  0  0  0
    4.4403    8.7856    1.1084 O   0  0  0  0  0
    3.1152    8.7046    0.5962 C   0  0  0  0  0
    8.7234    3.5469    2.2184 S   0  0  0  0  0
    8.8006    2.2307    1.6139 O   0  0  0  0  0
    9.5777    4.6424    1.8029 O   0  0  0  0  0
    8.8538    3.3916    3.9819 C   0  0  0  0  0
    8.0105    4.1566    4.8065 C   0  0  0  0  0
    8.0624    4.0179    6.1948 C   0  0  0  0  0
    8.9559    3.1223    6.7712 C   0  0  0  0  0
    9.8177    2.3836    5.9612 C   0  0  0  0  0
    9.7835    2.5222    4.5659 C   0  0  0  0  0
   11.0889    1.5288    3.6088 Br  0  0  0  0  0
    2.1265   -0.4898    5.6423 H   0  0  0  0  0
    2.6811    1.1836    5.5283 H   0  0  0  0  0
    3.7606   -0.1457    5.0545 H   0  0  0  0  0
    1.1484    0.6400    3.6402 H   0  0  0  0  0
    2.1327   -0.7681    3.2396 H   0  0  0  0  0
    1.4463    1.2905    1.3061 H   0  0  0  0  0
    2.6767    0.0819    0.8578 H   0  0  0  0  0
    4.2863    1.7461    0.3396 H   0  0  0  0  0
    2.8100    2.5617   -0.1829 H   0  0  0  0  0
    2.7713    3.9979    1.6204 H   0  0  0  0  0
    3.8366    2.6306    3.9011 H   0  0  0  0  0
    2.1419    2.8560    3.4283 H   0  0  0  0  0
    6.2603    2.0648    2.1618 H   0  0  0  0  0
    3.3821    6.2564    1.3861 H   0  0  0  0  0
    6.9467    8.6592    1.3312 H   0  0  0  0  0
    8.3418    6.6676    1.6802 H   0  0  0  0  0
    2.7938    9.7183    0.3384 H   0  0  0  0  0
    2.4240    8.3198    1.3528 H   0  0  0  0  0
    3.0775    8.1003   -0.3168 H   0  0  0  0  0
    7.3095    4.8805    4.4017 H   0  0  0  0  0
    7.4058    4.6124    6.8262 H   0  0  0  0  0
    8.9951    3.0088    7.8522 H   0  0  0  0  0
   10.5255    1.7036    6.4316 H   0  0  0  0  0
  1  2  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
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  2  3  1  0  0  0
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  3  7  1  0  0  0
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  4 35  1  0  0  0
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  6 38  1  0  0  0
  7 39  1  0  0  0
  7 40  1  0  0  0
  8  9  2  0  0  0
  8 12  1  0  0  0
  9 10  1  0  0  0
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 19 21  2  0  0  0
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 27 28  1  0  0  0
M  END

>  <Chemical Name>
SCHEMBL6530223

>  <PubChem CID>
56683497

>  <Formula>
C21H23BrN2O3S

>  <Molecular Weight>
463.390000

>  <IUPAC Name>
1-(2-bromophenyl)sulfonyl-3-(1-ethylpyrrolidin-3-yl)-5-methoxyindole

>  <XlogP>
4.5

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CCN1CCC(C1)C2=CN(C3=C2C=C(C=C3)OC)S(=O)(=O)C4=CC=CC=C4Br

>  <Isomeric SMILES>
CCN1CCC(C1)C2=CN(C3=C2C=C(C=C3)OC)S(=O)(=O)C4=CC=CC=C4Br

>  <InChI Std. ID>
InChI=1S/C21H23BrN2O3S/c1-3-23-11-10-15(13-23)18-14-24(20-9-8-16(27-2)12-17(18)20)28(25,26)21-7-5-4-6-19(21)22/h4-9,12,14-15H,3,10-11,13H2,1-2H3

>  <InChI Key>
AESIYCMUQBIRTJ-UHFFFAOYSA-N

