Mrv1652306031608432D          

 17 19  0  0  0  0            999 V2000
    0.1911    0.1614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4381   -1.8785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3824   -1.9648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6096   -1.0716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5249   -1.0396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2949    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7179   -1.2111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079   -0.4125    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.7798    1.0799    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1048   -0.6591    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  5  4  2  0  0  0  0
  6  2  1  0  0  0  0
 10  7  1  0  0  0  0
 10  9  2  0  0  0  0
 11  4  1  0  0  0  0
 11  8  2  0  0  0  0
 12  3  1  0  0  0  0
 12  7  1  0  0  0  0
 13  8  1  0  0  0  0
 13 10  1  0  0  0  0
 14  5  1  0  0  0  0
 14 13  2  0  0  0  0
 15 11  1  0  0  0  0
 16  9  1  0  0  0  0
 16 14  1  0  0  0  0
 17  1  1  0  0  0  0
 17  6  1  0  0  0  0
 17 12  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM044964

> <DATABASE_NAME>
chemdb

> <SMILES>
CN1CCCC1CC1=CNC2=C1C=C(Br)C=C2

> <INCHI_IDENTIFIER>
InChI=1S/C14H17BrN2/c1-17-6-2-3-12(17)7-10-9-16-14-5-4-11(15)8-13(10)14/h4-5,8-9,12,16H,2-3,6-7H2,1H3

> <INCHI_KEY>
JCXOJXALBTZEFE-UHFFFAOYSA-N

> <FORMULA>
C14H17BrN2

> <MOLECULAR_WEIGHT>
293.208

> <EXACT_MASS>
292.057512

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_POLARIZABILITY>
28.715707285933053

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-bromo-3-[(1-methylpyrrolidin-2-yl)methyl]-1H-indole

> <ALOGPS_LOGP>
3.83

> <JCHEM_LOGP>
3.5363829429999996

> <ALOGPS_LOGS>
-4.06

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.04264578860291

> <JCHEM_PKA_STRONGEST_BASIC>
9.700972025045948

> <JCHEM_POLAR_SURFACE_AREA>
19.03

> <JCHEM_REFRACTIVITY>
75.2762

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.57e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-bromo-3-[(1-methylpyrrolidin-2-yl)methyl]-1H-indole

> <JCHEM_VEBER_RULE>
1

> <NAME>
(R)-5-bromo-3-(1-methyl-2-pyrrolidinyl methyl)-1H-indole

> <CAS>
143322-57-0

$$$$