3D structure for 5-bromo-3-(pyrrolidin-1-ylsulfonyl)-1H-indole-2-carboxamide (DB08211)

11984575
  -OEChem-10051721163D

35 37  0     0  0  0  0  0  0999 V2000
   -4.6227    2.7030    0.2674 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.0637    0.6359    1.1834 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.4660    1.9471    1.3612 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6038   -0.0852    2.3220 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3478   -2.0601    0.5588 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2308    0.7046   -0.0486 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0983   -2.1034   -0.5166 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2054   -3.7518   -0.4556 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8259    1.2658   -1.3708 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5763    1.2385    0.2994 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9241    2.2558   -1.7353 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1460    1.6953   -1.0343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1489   -0.4005    0.4212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4601   -0.0137    0.1760 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0838   -1.6564    0.0100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0589   -1.1210   -0.4284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2341    1.1445    0.3878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3984   -1.1281   -0.8334 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2696   -2.4541    0.0608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5754    1.1518   -0.0121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1465    0.0320   -0.6131 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8514    1.7609   -1.3477 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7850    0.4436   -2.0933 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1949    0.4633    0.7588 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4804    2.0876    0.9852 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6836    3.2474   -1.3331 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0589    2.3502   -2.8163 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5423    0.8390   -1.5931 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9452    2.4322   -0.9179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2580   -3.0179   -0.9150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8203    2.0300    0.8567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8437   -1.9996   -1.3015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1895    0.0423   -0.9223 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3721   -4.1541   -0.8696 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0240   -4.3513   -0.4307 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  2  0  0  0  0
  2  6  1  0  0  0  0
  2 13  1  0  0  0  0
  5 19  2  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  7 30  1  0  0  0  0
  8 19  1  0  0  0  0
  8 34  1  0  0  0  0
  8 35  1  0  0  0  0
  9 11  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 12  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 12  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 15 19  1  0  0  0  0
 16 18  1  0  0  0  0
 17 20  2  0  0  0  0
 17 31  1  0  0  0  0
 18 21  2  0  0  0  0
 18 32  1  0  0  0  0
 20 21  1  0  0  0  0
 21 33  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08211

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/FEPUPYVRZUWCQB-UHFFFAOYSA-N/SDF?record_type=3d

> <SMILES>
NC(=O)C1=C(C2=CC(Br)=CC=C2N1)S(=O)(=O)N1CCCC1

> <INCHI_IDENTIFIER>
InChI=1S/C13H14BrN3O3S/c14-8-3-4-10-9(7-8)12(11(16-10)13(15)18)21(19,20)17-5-1-2-6-17/h3-4,7,16H,1-2,5-6H2,(H2,15,18)

> <INCHI_KEY>
FEPUPYVRZUWCQB-UHFFFAOYSA-N

> <FORMULA>
C13H14BrN3O3S

> <MOLECULAR_WEIGHT>
372.238

> <EXACT_MASS>
370.993924666

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-3.218367542228624e-05

> <JCHEM_AVERAGE_POLARIZABILITY>
32.75128327910882

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-bromo-3-(pyrrolidine-1-sulfonyl)-1H-indole-2-carboxamide

> <ALOGPS_LOGP>
1.07

> <JCHEM_LOGP>
1.0705822200000004

> <ALOGPS_LOGS>
-3.77

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.339072349792398

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.56050928751223

> <JCHEM_PKA_STRONGEST_BASIC>
-1.8864103293458434

> <JCHEM_POLAR_SURFACE_AREA>
96.26

> <JCHEM_REFRACTIVITY>
83.21549999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.28e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$

Similar Structures

Viewer powered by 3dmol.js

Nicholas Rego and David Koes
3Dmol.js: molecular visualization with WebGL
Bioinformatics (2015) 31 (8): 1322-1324 doi:10.1093/bioinformatics/btu829

3D structure for 5-bromo-3-(pyrrolidin-1-ylsulfonyl)-1H-indole-2-carboxamide (DB08211)

Structure for 5-bromo-3-(pyrrolidin-1-ylsulfonyl)-1H-indole-2-carboxamide (DB08211)