Mrv1572004221606212D          

 18 19  0  0  0  0            999 V2000
    2.3452    0.8953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3452    1.7203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6307    0.4828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6307    2.1328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9303   -0.3158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1233   -0.1443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9922   -1.2719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6332   -1.7135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2471   -2.0566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8881   -2.4981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3533    1.3078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1852   -1.1004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1316    0.6404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9163    0.8953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9163    1.7203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6951   -2.6697    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1316    1.9752    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3488    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  6  5  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 12  5  1  0  0  0  0
 12  7  1  0  0  0  0
 12  8  1  0  0  0  0
 13  6  1  0  0  0  0
 13 11  2  0  0  0  0
 14  3  2  0  0  0  0
 14 13  1  0  0  0  0
 15  4  2  0  0  0  0
 15 14  1  0  0  0  0
 16  9  1  0  0  0  0
 16 10  1  0  0  0  0
 17 11  1  0  0  0  0
 17 15  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM020052

> <DATABASE_NAME>
chemdb

> <SMILES>
Cl.C(CC1=CNC2=CC=CC=C12)C1CCNCC1

> <INCHI_IDENTIFIER>
InChI=1S/C15H20N2.ClH/c1-2-4-15-14(3-1)13(11-17-15)6-5-12-7-9-16-10-8-12;/h1-4,11-12,16-17H,5-10H2;1H

> <INCHI_KEY>
GIPICJLTGNEIIL-UHFFFAOYSA-N

> <FORMULA>
C15H21ClN2

> <MOLECULAR_WEIGHT>
264.8

> <EXACT_MASS>
264.1393264

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_POLARIZABILITY>
27.586915814128368

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-[2-(piperidin-4-yl)ethyl]-1H-indole hydrochloride

> <ALOGPS_LOGP>
3.58

> <JCHEM_LOGP>
3.0662100519999993

> <ALOGPS_LOGS>
-4.26

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.31878029195073

> <JCHEM_PKA_STRONGEST_BASIC>
10.355899821464133

> <JCHEM_POLAR_SURFACE_AREA>
27.82

> <JCHEM_REFRACTIVITY>
71.76750000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.25e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
indalpine hydrochloride

> <JCHEM_VEBER_RULE>
1

> <NAME>
Indalpine hydrochloride

> <CAS>
63845-42-1

$$$$