Mrv1533004241519442D          

 21 22  0  0  0  0            999 V2000
   -4.2535   -2.0093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8410   -1.2949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0160   -1.2949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6035   -0.5804    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0160    0.1341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8410    0.1341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2535    0.8485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7785   -0.5804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3660    0.1341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5410    0.1341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0561   -0.5334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7286   -0.2784    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7286    0.5466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0561    0.8015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2276    1.6085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3855    2.1605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1701    1.9056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3417    1.0986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2140    2.9675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8271    3.5195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5706    3.2224    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 10 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 13 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0251472

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCN(CCC)CCC1=CNC2=C1C=C(C=C2)C(N)=O

> <INCHI_IDENTIFIER>
InChI=1S/C17H25N3O/c1-3-8-20(9-4-2)10-7-14-12-19-16-6-5-13(17(18)21)11-15(14)16/h5-6,11-12,19H,3-4,7-10H2,1-2H3,(H2,18,21)

> <INCHI_KEY>
DPXOFRGRKPFZOD-UHFFFAOYSA-N

> <FORMULA>
C17H25N3O

> <MOLECULAR_WEIGHT>
287.407

> <EXACT_MASS>
287.199762437

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_POLARIZABILITY>
34.02913279645632

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-[2-(dipropylamino)ethyl]-1H-indole-5-carboxamide

> <ALOGPS_LOGP>
3.37

> <JCHEM_LOGP>
2.911366774666667

> <ALOGPS_LOGS>
-3.69

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
17.3446768870678

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.532386316370435

> <JCHEM_PKA_STRONGEST_BASIC>
10.5239867763875

> <JCHEM_POLAR_SURFACE_AREA>
62.120000000000005

> <JCHEM_REFRACTIVITY>
88.06579999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.94e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[2-(dipropylamino)ethyl]-1H-indole-5-carboxamide

> <JCHEM_VEBER_RULE>
0

> <HMDB_ID>
HMDB0251472

> <GENERIC_NAME>
Dipropyl-5-CT

$$$$