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10.3162
10.2198
12.6747
6.1808
2.4612
8.834
7.0468
15.6747
12.6747
10.5911
3.5827
9.2392
13.6747
14.1747
14.1747
15.1747
15.1747
16.6747
17.1747
17.1747
12.1747
11.1747
9.6448
10.5911
9.6448
10.9017
3.4782
2.5
2
8.7788
8.7788
2.6691
4.4487
7.9128
10.2339
7.9128
5.3147
7.0468
10.4435
9.5783
9.4755
8.6104
8.82
9.8147
13.3647
14.2823
13.5921
13.5921
14.2823
15.7573
15.067
15.067
15.7573
16.3647
12.3647
16.6377
17.4847
17.7116
17.7116
17.4847
16.6377
10.7837
11.4487
11.2843
3.543
4.0982
1.9336
2.6916
1.5851
1.4984
4.8472
4.0502
8.7788
8.7788
7.3759
4.9162
5.7133
11.0103
8.0435
8.4059
4.8116
3.0322
-1.7432
-3.1092
-2.2243
0.7018
-4.6092
-3.4752
-3.4752
-1.8044
-3.6092
-0.2124
-3.4752
-4.3412
-2.6092
-2.6092
-4.3412
-3.4752
-4.3412
-2.6092
-2.6092
-2.6092
-2.1092
-3.4139
-3.1092
-0.8539
-4.6037
-4.8116
-3.9456
-1.6092
-3.6092
-3.2024
-3.1092
-3.1092
-0.1096
-2.1092
-3.6092
-3.6092
0.8682
1.3697
2.3644
2.8659
3.8436
3.9464
-4.0121
-1.9986
-2.3971
-4.5533
-4.9518
-2.3971
-1.9986
-4.9518
-4.5533
-4.0121
-4.0121
-4.6512
-4.8782
-4.0312
-2.9192
-2.0722
-2.2992
-4.0032
-1.1459
-0.366
-5.2203
-4.6037
-5.0638
-5.4013
-3.4848
-4.31
-2.6342
-2.6342
-0.9892
-4.2292
-1.7992
-4.0841
-4.0841
1.1194
2.6147
4.3051
8
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2
2
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0
Compound
Canonicalized
5
2011.04.04
1
Compound Complexity
7
E_COMPLEXITY
3.396
Cactvs
xemistry.com
2012.02.08
1030
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.396
Cactvs
xemistry.com
2012.02.08
8
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.396
Cactvs
xemistry.com
2012.02.08
1
Count
Rotatable Bond
5
E_NROTBONDS
3.396
Cactvs
xemistry.com
2012.02.08
11
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.396
Cactvs
xemistry.com
2012.02.08
00000371F07FB800440000000000000000000000000162C589003C400000000000005801FE00001E06140000000C2EE1DE2632CDF3DC1408AD03A5F25E008380A0272F3068D8B9BE6EDA0A66FAE1F7BB97318866D619F8E9C7BCD9E39E08000200000200001000040000040000000000000000
IUPAC Name
Allowed
1
2.1.0
LexiChem
openeye.com
2012.02.08
2-(2-oxopyrrolidin-1-yl)ethyl 1-[[5-(5-chloro-2-thienyl)isoxazol-3-yl]methyl]-2-[(1-isopropyl-4-piperidyl)carbamoyl]indole-5-carboxylate
IUPAC Name
CAS-like Style
1
2.1.0
LexiChem
openeye.com
2012.02.08
1-[[5-(5-chloro-2-thiophenyl)-3-isoxazolyl]methyl]-2-[oxo-[(1-propan-2-yl-4-piperidinyl)amino]methyl]-5-indolecarboxylic acid 2-(2-oxo-1-pyrrolidinyl)ethyl ester
IUPAC Name
Preferred
1
2.1.0
LexiChem
openeye.com
2012.02.08
2-(2-oxopyrrolidin-1-yl)ethyl 1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-2-[(1-propan-2-ylpiperidin-4-yl)carbamoyl]indole-5-carboxylate
IUPAC Name
Systematic
1
2.1.0
LexiChem
openeye.com
2012.02.08
2-(2-oxidanylidenepyrrolidin-1-yl)ethyl 1-[[5-(5-chloranylthiophen-2-yl)-1,2-oxazol-3-yl]methyl]-2-[(1-propan-2-ylpiperidin-4-yl)carbamoyl]indole-5-carboxylate
IUPAC Name
Traditional
1
2.1.0
LexiChem
openeye.com
2012.02.08
1-[[5-(5-chloro-2-thienyl)isoxazol-3-yl]methyl]-2-[(1-isopropyl-4-piperidyl)carbamoyl]indole-5-carboxylic acid 2-(2-ketopyrrolidino)ethyl ester
InChI
Standard
1
1.0.4
InChI
nist.gov
2012.02.08
InChI=1S/C32H36ClN5O5S/c1-20(2)36-12-9-23(10-13-36)34-31(40)26-17-22-16-21(32(41)42-15-14-37-11-3-4-30(37)39)5-6-25(22)38(26)19-24-18-27(43-35-24)28-7-8-29(33)44-28/h5-8,16-18,20,23H,3-4,9-15,19H2,1-2H3,(H,34,40)
InChIKey
Standard
1
1.0.4
InChI
nist.gov
2012.02.08
TYDRBDYSNODSCJ-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.02.08
4.8
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
637.212568
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
C32H36ClN5O5S
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
638.17674
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.02.08
CC(C)N1CCC(CC1)NC(=O)C2=CC3=C(N2CC4=NOC(=C4)C5=CC=C(S5)Cl)C=CC(=C3)C(=O)OCCN6CCCC6=O
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.02.08
CC(C)N1CCC(CC1)NC(=O)C2=CC3=C(N2CC4=NOC(=C4)C5=CC=C(S5)Cl)C=CC(=C3)C(=O)OCCN6CCCC6=O
Topological
Polar Surface Area
7
E_TPSA
3.396
Cactvs
xemistry.com
2012.02.08
138
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
637.212568
44
0
0
0
0
0
0
0
1
4