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5.9379
7.6005
12.8241
9.7277
6.3301
4.5981
7.1962
3.732
11.3241
12.8241
10.7404
10.5929
12.3241
12.8241
11.3241
12.3241
10.8241
10.8241
11.3241
9.8241
12.3241
11.3241
9.7942
10.7404
9.7942
11.0511
8.9282
8.9282
10.3833
8.0622
8.0622
9.3886
7.1962
2.866
8.9834
5.4641
3.732
2
2.366
3.366
8.0056
5.4641
7.2613
6.3962
6.6058
12.9441
11.4317
10.7414
13.299
13.299
10.3491
10.3491
12.2164
12.9067
10.5141
13.4441
10.7871
11.6341
11.861
9.8241
9.2041
9.8241
10.9331
11.598
11.4337
8.9282
8.9282
7.5252
9.0776
5.4641
2.31
1.4631
1.69
1.8291
2.056
2.903
3.903
3.676
2.8291
4.8441
5.4641
6.0841
7.3251
5.8293
5.1363
4.4948
0.9259
4.0387
-0.4401
-0.4401
-1.9401
-1.9401
-3.4042
-0.8061
0.8646
3.5372
-1.6722
-2.5382
-1.6722
-3.4042
-2.5382
-4.2702
-5.1363
-4.2702
0.0599
0.0599
0.5599
-0.7448
-0.4401
1.8152
1.0599
-0.9401
2.5595
-0.4401
0.5599
2.4566
-0.9401
-0.4401
3.3709
-0.9401
-0.9401
0.0599
-1.3061
0.4259
3.5805
-1.9401
2.9127
3.4142
4.3919
-1.6722
-1.0616
-1.4601
-2.9367
-2.1396
-2.1396
-2.9367
-4.0148
-3.6162
-3.7333
-0.8061
-5.4462
-5.6732
-4.8262
-3.6502
-4.2702
-4.8902
-1.3342
1.5231
2.3031
1.6799
-1.5601
0.8699
1.9202
-0.3201
0.5968
0.3699
-0.477
-0.9961
-1.8431
-1.6161
0.1159
0.9629
0.7359
-1.9401
-2.5601
-1.9401
2.296
3.163
8
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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
1050
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.396
Cactvs
xemistry.com
2012.02.08
9
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
12
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.396
Cactvs
xemistry.com
2012.02.08
00000371F07FB800440000000000000000000000000162C480003C400000000000005801FE00001E06140000000E2EF1DE2732CDF3DC1408AD03A5F25E008380A0272F3068D8B9BE6EDA1866FAE1F7BBB6318866D619ECE9C7BCD9E39E08000200000200001000040000040000000000000000
IUPAC Name
Allowed
1
2.1.0
LexiChem
openeye.com
2012.02.08
1-(2,2-dimethylpropanoyloxy)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-(2,2-dimethyl-1-oxopropoxy)ethyl ester
IUPAC Name
Preferred
1
2.1.0
LexiChem
openeye.com
2012.02.08
1-(2,2-dimethylpropanoyloxy)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
1-(2,2-dimethylpropanoyloxy)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 1-pivaloyloxyethyl ester
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.02.08
InChI=1S/C33H39ClN4O6S/c1-19(2)37-13-11-23(12-14-37)35-30(39)26-16-22-15-21(31(40)42-20(3)43-32(41)33(4,5)6)7-8-25(22)38(26)18-24-17-27(44-36-24)28-9-10-29(34)45-28/h7-10,15-17,19-20,23H,11-14,18H2,1-6H3,(H,35,39)
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.02.08
BYYGHUVCRZUIRW-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.02.08
7.1
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
654.227884
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
C33H39ClN4O6S
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
655.20396
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)C(C)(C)C
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)C(C)(C)C
Topological
Polar Surface Area
7
E_TPSA
3.396
Cactvs
xemistry.com
2012.02.08
144
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
654.227884
45
1
0
1
0
0
0
0
1
2