Mrv1572004221606252D          

 21 21  0  0  0  0            999 V2000
    1.5707   -2.9460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1418   -2.9460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5707   -0.4710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2852   -1.7085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0647    3.5574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1688    2.3312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7208    1.7181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1418   -0.4710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1418   -1.2960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1069    1.3751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3264   -0.3940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8563   -2.5335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5707   -1.2960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5727   -0.0585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3618    2.1597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6589    0.7620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4659    0.9335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8784    0.2190    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8563   -1.7085    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1902    2.7728    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2888    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  7  6  2  0  0  0  0
  9  8  1  0  0  0  0
 12  1  1  0  0  0  0
 12  2  1  0  0  0  0
 13  3  1  0  0  0  0
 13  4  1  0  0  0  0
 14  8  1  0  0  0  0
 14 11  2  0  0  0  0
 15  6  1  0  0  0  0
 15 10  2  0  0  0  0
 16 10  1  0  0  0  0
 16 14  1  0  0  0  0
 17  7  1  0  0  0  0
 17 16  2  0  0  0  0
 18 11  1  0  0  0  0
 18 17  1  0  0  0  0
 19  9  1  0  0  0  0
 19 12  1  0  0  0  0
 19 13  1  0  0  0  0
 20  5  1  0  0  0  0
 20 15  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM020117

> <DATABASE_NAME>
chemdb

> <SMILES>
Cl.COC1=CC2=C(NC=C2CCN(C(C)C)C(C)C)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H26N2O.ClH/c1-12(2)19(13(3)4)9-8-14-11-18-17-7-6-15(20-5)10-16(14)17;/h6-7,10-13,18H,8-9H2,1-5H3;1H

> <INCHI_KEY>
QEBJXWFHKCUFLS-UHFFFAOYSA-N

> <FORMULA>
C17H27ClN2O

> <MOLECULAR_WEIGHT>
310.87

> <EXACT_MASS>
310.1811912

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_POLARIZABILITY>
33.16709151149384

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[2-(5-methoxy-1H-indol-3-yl)ethyl]bis(propan-2-yl)amine hydrochloride

> <ALOGPS_LOGP>
4.35

> <JCHEM_LOGP>
3.691160474

> <ALOGPS_LOGS>
-3.61

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.440751467922038

> <JCHEM_PKA_STRONGEST_BASIC>
10.68173576978591

> <JCHEM_POLAR_SURFACE_AREA>
28.26

> <JCHEM_REFRACTIVITY>
85.2402

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.73e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-MeO-DIPT hydrochloride

> <JCHEM_VEBER_RULE>
1

> <NAME>
5-Methoxy-N,N-diisopropyltryptamine hydrochloride

> <CAS>
2426-63-3

$$$$