20801161
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2.0178
3.7972
2.866
9.36
3.732
4.5981
4.5981
6.2636
6.3301
7.86
9.36
7.2764
7.1288
8.86
9.36
7.86
7.36
8.86
7.36
2.866
7.86
6.36
3.732
2
3.732
2
2.866
8.86
7.86
6.3301
7.2764
6.3301
7.587
5.4641
5.4641
3.732
6.9192
4.5981
4.5981
5.4641
4.5981
5.9245
5.5193
5.4641
4.5415
4.1364
3.1417
2.9321
8.55
9.8349
9.8349
7.2774
7.9676
9.4426
8.7523
6.885
6.885
7.05
9.98
3.403
8.3969
8.17
7.323
6.36
5.74
6.36
1.3894
1.788
3.9441
4.3426
1.788
1.3894
4.3426
3.9441
3.2646
2.4675
7.469
7.9696
8.1339
5.4641
4.0611
4.0611
4.5981
5.6135
5.7741
6.001
5.1541
4.4473
2.7276
-4.9817
-4.8853
3.4674
-2.8986
1.9674
0.4674
3.4674
-6.0114
0.4674
1.4315
-1.1666
-2.8373
-5.5099
-0.3005
0.5655
-0.3005
0.5655
1.4315
2.2976
4.4674
3.1636
2.2976
4.9674
4.9674
5.9674
5.9674
6.4674
-2.0326
-2.0326
-2.5326
-1.2278
-1.5326
-3.7878
-1.0326
-3.0326
2.9674
-4.5321
-1.5326
-2.5326
-0.0326
1.4674
-4.4293
-5.3436
1.9674
-5.5532
-6.4674
-6.3646
-5.3868
-0.8375
0.167
0.964
-0.5126
-0.9111
1.6436
2.0421
0.964
0.167
1.7606
-1.1666
4.1574
2.8536
3.7005
3.4736
2.9176
2.2976
1.6776
5.0751
4.3848
4.3848
5.0751
6.55
5.8598
5.8598
6.55
6.9424
6.9424
-0.6385
-4.2757
-3.4958
-3.6526
-1.2226
-2.8426
2.0874
-3.8929
1.4305
2.2774
2.5044
-7.0038
-6.8261
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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
00000371F07FB800440000000000000000000000000162C480003C608000000000005801FE00001E06140000000C3EF1DE2732CDF3DC1408AD03A5F25E008380A0272F3068D8B9BE6EDA1866FAE1F7BBB6318866D619ECE9C7BCD9A39E80000040001200000000008000240000000000000000
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-4-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]-4-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-4-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-4-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-4-carboxylic acid 1-(cyclohexoxycarbonyloxy)ethyl ester
InChI
Standard
1
1.0.4
InChI
nist.gov
2012.02.08
InChI=1S/C35H41ClN4O7S/c1-21(2)39-16-14-23(15-17-39)37-33(41)29-19-27-26(34(42)44-22(3)45-35(43)46-25-8-5-4-6-9-25)10-7-11-28(27)40(29)20-24-18-30(47-38-24)31-12-13-32(36)48-31/h7,10-13,18-19,21-23,25H,4-6,8-9,14-17,20H2,1-3H3,(H,37,41)
InChIKey
Standard
1
1.0.4
InChI
nist.gov
2012.02.08
AZAOSUQSSRSEPV-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(C=CC=C3N2CC4=NOC(=C4)C5=CC=C(S5)Cl)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(C=CC=C3N2CC4=NOC(=C4)C5=CC=C(S5)Cl)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