53347940
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
16
9
9
9
8
8
8
7
7
7
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
2
3
4
5
6
7
7
8
8
8
9
9
10
10
10
11
11
11
11
12
12
13
13
14
15
15
16
16
17
18
18
19
20
20
20
21
22
22
22
23
25
26
26
27
27
28
28
29
30
30
31
23
24
32
32
32
17
25
29
32
12
14
17
21
24
24
25
46
12
13
33
34
35
36
14
15
16
18
37
19
38
20
19
21
39
22
40
41
23
42
43
44
45
26
27
28
29
47
30
48
31
31
49
50
1
1
1
1
1
2
2
1
1
1
1
1
1
2
1
1
1
1
1
1
1
1
1
2
1
1
2
1
2
1
1
1
1
1
1
1
1
2
1
1
1
1
1
2
1
1
1
2
1
2
1
1
1
1
5
255
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
7.0241
2.5068
2
3.8271
11.7938
5.535
3.3203
12.151
8.5022
7.1173
12.151
12.7346
11.2048
11.2048
10.3388
10.3388
12.4617
9.4728
9.4728
13.4402
8.6067
13.7509
7.6932
7.5241
6.1228
5.7161
4.7215
6.3038
4.3148
5.8971
4.9026
2.9136
11.9
12.6884
13.1955
13.1955
10.3388
10.3388
8.9358
13.4608
14.054
14.3402
13.9435
13.1615
7.5643
7.4818
4.3571
6.9204
6.2615
4.6504
0.7495
-4.9979
-3.6776
-4.4911
4.5854
-0.3256
-3.1708
2.8906
0.0914
-1.0301
1.2811
2.0859
1.5859
2.5859
1.0859
3.0859
3.8411
1.5859
2.5859
4.0474
1.0859
4.9979
1.4926
-0.1166
-1.1346
-2.0482
-2.1527
-2.8572
-3.0662
-3.7707
-3.8753
-4.0843
0.7142
0.9719
1.6712
2.5006
0.4659
3.7059
2.8959
3.4277
3.96
4.8053
5.5872
5.1905
2.0991
-1.5317
-1.6511
-2.7924
-4.2723
-4.4417
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
1
1
9
9
13
13
14
15
16
18
21
26
26
27
28
29
30
23
24
21
24
14
15
16
18
19
19
23
27
28
29
30
31
31
0
Compound
Canonicalized
5
2011.09.13
1
Compound Complexity
7
E_COMPLEXITY
3.408
Cactvs
xemistry.com
2012.11.26
695
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.408
Cactvs
xemistry.com
2012.11.26
8
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.408
Cactvs
xemistry.com
2012.11.26
1
Count
Rotatable Bond
5
E_NROTBONDS
3.408
Cactvs
xemistry.com
2012.11.26
5
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.408
Cactvs
xemistry.com
2012.11.26
00000371E07B3180400000000000000000000000000162C0000030600000000000005801D000001F04100000000C0CC5DE14B3D793C81408AC032572740082F8A9652A390988353E6CD88C26B2E4BD9B8431286CC713C8E9A7BAC8D08E08000300000200001000060000040000000000000000
IUPAC Name
Allowed
1
2.2.0
LexiChem
openeye.com
2012.11.26
N-[4-(1-propanoylindolin-5-yl)thiazol-2-yl]-3-(trifluoromethoxy)benzamide
IUPAC Name
CAS-like Style
1
2.2.0
LexiChem
openeye.com
2012.11.26
N-[4-[1-(1-oxopropyl)-2,3-dihydroindol-5-yl]-2-thiazolyl]-3-(trifluoromethoxy)benzamide
IUPAC Name
Preferred
1
2.2.0
LexiChem
openeye.com
2012.11.26
N-[4-(1-propanoyl-2,3-dihydroindol-5-yl)-1,3-thiazol-2-yl]-3-(trifluoromethoxy)benzamide
IUPAC Name
Systematic
1
2.2.0
LexiChem
openeye.com
2012.11.26
N-[4-(1-propanoyl-2,3-dihydroindol-5-yl)-1,3-thiazol-2-yl]-3-(trifluoromethyloxy)benzamide
IUPAC Name
Traditional
1
2.2.0
LexiChem
openeye.com
2012.11.26
N-[4-(1-propionylindolin-5-yl)thiazol-2-yl]-3-(trifluoromethoxy)benzamide
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
InChI=1S/C22H18F3N3O3S/c1-2-19(29)28-9-8-14-10-13(6-7-18(14)28)17-12-32-21(26-17)27-20(30)15-4-3-5-16(11-15)31-22(23,24)25/h3-7,10-12H,2,8-9H2,1H3,(H,26,27,30)
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
VGQPRUIQYOAXKO-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.11.26
4.8
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
461.102097
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
C22H18F3N3O3S
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
461.45683
SMILES
Canonical
1
1.9.0
OEChem
openeye.com
2012.11.26
CCC(=O)N1CCC2=C1C=CC(=C2)C3=CSC(=N3)NC(=O)C4=CC(=CC=C4)OC(F)(F)F
SMILES
Isomeric
1
1.9.0
OEChem
openeye.com
2012.11.26
CCC(=O)N1CCC2=C1C=CC(=C2)C3=CSC(=N3)NC(=O)C4=CC(=CC=C4)OC(F)(F)F
Topological
Polar Surface Area
7
E_TPSA
3.408
Cactvs
xemistry.com
2012.11.26
99.8
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
461.102097
32
0
0
0
0
0
0
0
1
3