60059966
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
8
8
8
8
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
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
3
4
5
5
5
6
6
6
7
8
8
9
9
9
10
11
11
11
12
12
13
13
14
15
16
17
17
19
19
19
20
20
21
21
22
22
23
23
24
24
25
26
26
26
27
27
28
28
29
29
30
30
31
31
31
32
15
19
14
18
26
18
7
8
12
7
9
10
14
10
13
11
33
34
35
18
36
37
16
38
15
39
17
16
40
20
21
22
41
42
23
43
24
44
27
28
25
45
25
46
47
31
48
49
29
50
30
51
32
52
32
53
54
55
56
57
1
1
2
1
1
2
1
1
1
2
1
1
1
2
1
1
1
1
1
1
1
1
2
1
2
1
1
1
1
2
1
1
1
1
1
1
2
1
2
1
2
1
1
1
1
1
1
1
1
1
2
1
2
1
1
1
1
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
51
52
53
54
55
56
57
5.4641
8.6512
12.592
12.592
8.0622
9.592
9.0084
8.0622
10.592
9.0084
11.092
7.1962
7.1962
9.3191
6.3301
6.3301
10.2976
12.092
4.5981
10.6082
10.9654
3.732
11.5867
11.9439
12.2546
13.592
3.732
2.866
2.866
2
14.092
2
11.1746
10.4843
9.201
10.5094
11.1997
7.1962
7.1962
5.7932
4.9966
4.1996
10.1942
10.7728
11.7793
12.358
12.8613
14.1746
13.4843
4.269
2.866
2.866
1.4631
13.5551
14.402
14.6289
1.4631
-1.2601
2.2395
-1.9921
-0.2601
0.2399
-0.2601
0.5447
-0.7601
-0.2601
-1.0648
-1.1261
0.7399
-1.2601
1.4952
-0.7601
0.2399
1.7014
-1.1261
-0.7601
2.6519
0.9571
-1.2601
2.8581
1.1633
2.1138
-1.9921
-2.2601
-0.7601
-2.7601
-1.2601
-2.8581
-2.2601
-0.048
0.3505
-1.6541
-1.3382
-1.7367
1.3599
-1.8801
0.5499
-0.2851
-0.2851
3.1134
0.3678
3.4475
0.7019
2.2417
-1.7801
-1.3815
-2.5701
-0.1401
-3.3801
-0.9501
-3.1681
-3.3951
-2.5481
-2.5701
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
5
5
5
6
6
8
8
12
13
15
17
17
20
21
22
22
23
24
27
28
29
30
7
8
12
7
10
10
13
16
15
16
20
21
23
24
27
28
25
25
29
30
32
32
0
Compound
Canonicalized
5
2012.05.21
1
Compound Complexity
7
E_COMPLEXITY
3.402
Cactvs
xemistry.com
2012.05.21
611
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.402
Cactvs
xemistry.com
2012.05.21
4
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.402
Cactvs
xemistry.com
2012.05.21
0
Count
Rotatable Bond
5
E_NROTBONDS
3.402
Cactvs
xemistry.com
2012.05.21
10
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.402
Cactvs
xemistry.com
2012.05.21
00000371E07A38000000000000000000000000000001600000003C608000000000005801F400001E00000000000C0CE19E063ECEB30C1C00A803B4F74C0082882037222008D821BE6CD80C26F2C4B5BB863928E6C019C8E98798D9F39E00000000000000000000000000000000000000000000
IUPAC Name
Allowed
1
2.1.0
LexiChem
openeye.com
2012.05.21
ethyl 3-(3-benzoyl-7-benzyloxy-indolizin-2-yl)propanoate
IUPAC Name
CAS-like Style
1
2.1.0
LexiChem
openeye.com
2012.05.21
3-(3-benzoyl-7-phenylmethoxy-2-indolizinyl)propanoic acid ethyl ester
IUPAC Name
Preferred
1
2.1.0
LexiChem
openeye.com
2012.05.21
ethyl 3-(3-benzoyl-7-phenylmethoxyindolizin-2-yl)propanoate
IUPAC Name
Systematic
1
2.1.0
LexiChem
openeye.com
2012.05.21
ethyl 3-[3-(phenylcarbonyl)-7-phenylmethoxy-indolizin-2-yl]propanoate
IUPAC Name
Traditional
1
2.1.0
LexiChem
openeye.com
2012.05.21
3-(7-benzoxy-3-benzoyl-indolizin-2-yl)propionic acid ethyl ester
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
InChI=1S/C27H25NO4/c1-2-31-25(29)14-13-22-17-23-18-24(32-19-20-9-5-3-6-10-20)15-16-28(23)26(22)27(30)21-11-7-4-8-12-21/h3-12,15-18H,2,13-14,19H2,1H3
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
KLQCUYKNIYZQCM-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.05.21
6.1
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
427.178358
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
C27H25NO4
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
427.4917
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.05.21
CCOC(=O)CCC1=C(N2C=CC(=CC2=C1)OCC3=CC=CC=C3)C(=O)C4=CC=CC=C4
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.05.21
CCOC(=O)CCC1=C(N2C=CC(=CC2=C1)OCC3=CC=CC=C3)C(=O)C4=CC=CC=C4
Topological
Polar Surface Area
7
E_TPSA
3.402
Cactvs
xemistry.com
2012.05.21
57
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
427.178358
32
0
0
0
0
0
0
0
1
1