18752969
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
51
52
53
54
55
56
57
58
59
60
61
62
63
64
65
66
67
68
69
70
71
72
73
74
75
76
77
78
79
17
17
8
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
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
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
2
3
4
4
5
6
6
7
7
7
8
8
8
9
9
10
10
10
10
11
11
13
14
14
15
15
15
16
16
16
17
17
18
18
19
19
20
21
22
22
23
23
24
25
25
26
28
29
29
30
30
30
31
31
31
32
32
32
33
33
34
34
36
36
36
37
37
37
38
38
39
39
39
40
40
41
41
42
42
42
43
44
20
21
12
28
39
27
35
42
12
13
16
27
30
32
43
44
11
12
14
15
13
17
18
19
20
45
46
47
22
48
49
21
50
24
51
23
52
25
24
28
29
26
27
53
26
54
55
33
34
56
31
57
58
36
59
60
37
61
62
35
63
35
64
38
65
66
67
68
69
40
41
70
71
72
43
73
44
74
75
76
77
78
79
1
1
2
1
1
2
1
1
1
1
1
1
1
1
2
1
1
1
1
1
2
1
1
1
2
1
1
1
1
1
1
2
1
2
1
2
1
1
1
2
1
1
1
1
2
1
1
1
2
1
1
1
1
1
1
1
1
1
1
2
1
1
1
1
1
1
1
1
1
2
1
1
1
1
1
1
2
1
1
1
1
1
1
10
11
12
14
15
3
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
51
52
53
54
55
56
57
58
59
60
61
62
63
64
65
66
67
68
69
70
71
72
73
74
75
76
77
78
79
5.3387
2
7.1279
6.4763
9.0928
3.1836
5.5443
9.8001
14.8659
5.5443
4.5981
6.1279
4.5981
6.3543
5.2369
5.855
3.732
3.732
7.2672
6.2515
2.866
5.1871
8.0772
2.866
7.0616
7.9744
8.99
5.4978
4.2086
10.7129
11.5229
9.6973
4.8299
3.5408
3.8514
12.4358
10.5073
13.2458
6.787
14.1587
13.143
2.2051
14.9687
13.953
5.8269
5.0464
4.6469
6.2375
6.4019
3.732
3.732
7.3309
2.3291
6.9978
8.4766
4.016
10.3653
11.1582
11.8705
11.0777
9.4264
9.101
5.0225
2.9341
12.0882
12.881
10.8709
11.0095
10.1437
6.1976
6.9796
7.3763
14.2224
12.5771
2.3329
1.5984
2.0772
15.5347
13.8893
3.3181
1.524
0.524
-3.1323
0.6902
-4.2085
-0.2807
2.2713
3.8002
1.3287
1.024
0.524
0.024
1.9151
2.2803
-1.2313
1.524
-0.476
1.5068
2.9098
1.024
-1.9756
2.0932
0.024
3.4962
3.0879
1.6849
-2.9261
-1.7693
1.8629
2.4493
3.266
-3.6704
-2.5136
-3.4642
2.041
3.8523
2.6274
-4.0828
2.2191
3.6221
-4.0022
2.8054
4.2085
2.4709
2.8703
2.0898
-1.7192
-0.9392
2.144
-1.096
0.8901
-0.286
4.1129
3.4514
-1.18
1.3495
1.4315
2.9627
2.8808
3.8237
3.0961
-4.2597
-2.3858
1.5276
1.6095
3.3501
4.2159
4.3546
-4.2754
-4.6721
-3.8902
1.6024
3.8752
-3.3956
-3.8744
-4.6089
2.5523
4.8252
8
8
3
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
9
9
10
11
11
13
14
14
17
18
19
20
21
22
22
23
25
28
29
33
34
38
38
40
41
43
44
15
13
17
18
19
20
21
24
23
25
24
28
29
26
26
33
34
35
35
40
41
43
44
0
Compound
Canonicalized
5
2010.01.29
1
Compound Complexity
7
E_COMPLEXITY
3.384
Cactvs
xemistry.com
2011.09.13
966
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.384
Cactvs
xemistry.com
2011.09.13
5
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.384
Cactvs
xemistry.com
2011.09.13
0
Count
Rotatable Bond
5
E_NROTBONDS
3.384
Cactvs
xemistry.com
2011.09.13
11
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.384
Cactvs
xemistry.com
2011.09.13
00000371F07F38000600000000000000000000000001600000003C60C100000000005801D400001E02000000000E0EC19A263EC693081400A8023577540082882035272008D8213E6ED80C2772C5B79B84312867C615C8E9879CF8EE8FA4004228000B00004800845000160000000000000000
IUPAC Name
Allowed
1
2.0.2
LexiChem
openeye.com
2011.09.13
4-chloro-3-[5-chloro-1-[(2,4-dimethoxyphenyl)methyl]-3-methyl-2-oxo-indolin-3-yl]-N-ethyl-N-[3-(4-pyridyl)propyl]benzamide
IUPAC Name
CAS-like Style
1
2.0.2
LexiChem
openeye.com
2011.09.13
4-chloro-3-[5-chloro-1-[(2,4-dimethoxyphenyl)methyl]-3-methyl-2-oxo-3-indolyl]-N-ethyl-N-(3-pyridin-4-ylpropyl)benzamide
IUPAC Name
Preferred
1
2.0.2
LexiChem
openeye.com
2011.09.13
4-chloro-3-[5-chloro-1-[(2,4-dimethoxyphenyl)methyl]-3-methyl-2-oxoindol-3-yl]-N-ethyl-N-(3-pyridin-4-ylpropyl)benzamide
IUPAC Name
Systematic
1
2.0.2
LexiChem
openeye.com
2011.09.13
4-chloranyl-3-[5-chloranyl-1-[(2,4-dimethoxyphenyl)methyl]-3-methyl-2-oxidanylidene-indol-3-yl]-N-ethyl-N-(3-pyridin-4-ylpropyl)benzamide
IUPAC Name
Traditional
1
2.0.2
LexiChem
openeye.com
2011.09.13
4-chloro-3-[5-chloro-1-(2,4-dimethoxybenzyl)-2-keto-3-methyl-indolin-3-yl]-N-ethyl-N-[3-(4-pyridyl)propyl]benzamide
InChI
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
InChI=1S/C35H35Cl2N3O4/c1-5-39(18-6-7-23-14-16-38-17-15-23)33(41)24-9-12-30(37)28(19-24)35(2)29-20-26(36)10-13-31(29)40(34(35)42)22-25-8-11-27(43-3)21-32(25)44-4/h8-17,19-21H,5-7,18,22H2,1-4H3
InChIKey
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
ZRPQJRBWZGCIQH-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2011.09.13
6.8
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
631.200462
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
C35H35Cl2N3O4
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
632.5761
SMILES
Canonical
1
1.7.4
OEChem
openeye.com
2011.09.13
CCN(CCCC1=CC=NC=C1)C(=O)C2=CC(=C(C=C2)Cl)C3(C4=C(C=CC(=C4)Cl)N(C3=O)CC5=C(C=C(C=C5)OC)OC)C
SMILES
Isomeric
1
1.7.4
OEChem
openeye.com
2011.09.13
CCN(CCCC1=CC=NC=C1)C(=O)C2=CC(=C(C=C2)Cl)C3(C4=C(C=CC(=C4)Cl)N(C3=O)CC5=C(C=C(C=C5)OC)OC)C
Topological
Polar Surface Area
7
E_TPSA
3.384
Cactvs
xemistry.com
2011.09.13
72
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
631.200462
44
1
0
1
0
0
0
0
1
1