20801162
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12.1976
12.1013
4.5981
14.5561
6.3301
8.0622
5.4641
10.7155
8.9282
17.5561
14.5561
12.4725
11.1206
15.5561
16.0561
16.0561
17.0561
17.0561
18.5561
3.732
19.0561
19.0561
2.866
3.732
2
2.866
2
14.0561
13.0561
11.5263
12.4725
11.5263
12.7832
10.6603
10.6603
5.4641
12.1153
9.7942
9.7942
12.3249
8.9282
7.1962
11.4598
7.1962
11.357
10.4918
10.7014
11.6961
15.2461
15.4735
16.1638
16.1638
15.4735
16.9484
17.6387
17.6387
16.9484
18.2461
14.2461
3.732
18.5192
19.3661
19.593
19.593
19.3661
18.5192
3.9441
4.3426
3.2646
2.4675
2.4675
3.2646
1.788
1.3894
1.3894
1.788
12.6651
13.3301
13.1657
10.6603
10.6603
9.2573
12.8918
6.6592
6.5762
7.1962
7.8162
9.925
10.2873
4.9604
3.181
-2.9604
-1.5944
-2.9604
-2.9604
-4.4604
0.8506
-4.4604
-3.3264
-3.3264
-1.6557
-0.0636
-3.3264
-4.1924
-2.4604
-2.4604
-4.1924
-3.3264
-3.4604
-4.1924
-2.4604
-2.9604
-4.4604
-3.4604
-4.9604
-4.4604
-2.4604
-2.4604
-1.9604
-3.2651
-2.9604
-0.7051
-1.4604
-3.4604
-3.4604
0.0392
-2.9604
-1.9604
1.017
-3.4604
-3.4604
1.5184
-4.4604
2.5131
3.0146
3.9924
4.0952
-3.8634
-4.4045
-4.803
-1.8498
-2.2483
-4.803
-4.4045
-2.2483
-1.8498
-3.8634
-3.8634
-2.8404
-4.5024
-4.7294
-3.8824
-2.7704
-1.9235
-2.1504
-5.043
-4.3527
-2.4854
-2.4854
-5.4353
-5.4353
-2.8778
-3.5681
-4.3527
-5.043
-3.8544
-0.9972
-0.2172
-0.8404
-4.0804
-1.6504
1.2681
-3.7704
-4.4604
-5.0804
-4.4604
2.7635
4.4539
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0
Compound
Canonicalized
5
2010.07.16
1
Compound Complexity
7
E_COMPLEXITY
3.396
Cactvs
xemistry.com
2012.02.08
1110
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.396
Cactvs
xemistry.com
2012.02.08
10
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
13
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.396
Cactvs
xemistry.com
2012.02.08
00000371F07FB800440000000000000000000000000162C480003C608000000000005801FE00001E06140000000C3EF1DE2732CDF3DC1408AD03A5F25E008380A0272F3068D8B9BE6EDA1866FAE1F7BBB6318866D619ECE9C7BCD9E39E08000200000200001000040000040000000000000000
IUPAC Name
Allowed
1
2.1.0
LexiChem
openeye.com
2012.02.08
1-(cyclohexoxycarbonyloxy)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 1-[cyclohexyloxy(oxo)methoxy]ethyl ester
IUPAC Name
Preferred
1
2.1.0
LexiChem
openeye.com
2012.02.08
1-cyclohexyloxycarbonyloxyethyl 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
1-cyclohexyloxycarbonyloxyethyl 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 1-(cyclohexoxycarbonyloxy)ethyl ester
InChI
Standard
1
1.0.4
InChI
nist.gov
2012.02.08
InChI=1S/C35H41ClN4O7S/c1-21(2)39-15-13-25(14-16-39)37-33(41)29-18-24-17-23(34(42)44-22(3)45-35(43)46-27-7-5-4-6-8-27)9-10-28(24)40(29)20-26-19-30(47-38-26)31-11-12-32(36)48-31/h9-12,17-19,21-22,25,27H,4-8,13-16,20H2,1-3H3,(H,37,41)
InChIKey
Standard
1
1.0.4
InChI
nist.gov
2012.02.08
LQECDCSJZMOPNM-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.02.08
7.9
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
696.238448
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
C35H41ClN4O7S
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
697.24064
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)OC(C)OC(=O)OC6CCCCC6
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)OC(C)OC(=O)OC6CCCCC6
Topological
Polar Surface Area
7
E_TPSA
3.396
Cactvs
xemistry.com
2012.02.08
153
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
696.238448
48
1
0
1
0
0
0
0
1
2