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5.3409
5.9235
7.0034
12.227
9.1307
5.7331
6.5991
4.001
2.269
3.135
10.727
12.227
10.1434
9.9958
11.727
12.227
10.727
11.727
10.227
10.227
10.727
9.227
11.727
10.727
9.1972
10.1434
9.1972
10.4541
8.3312
8.3312
9.7862
7.4651
7.4651
8.7915
6.5991
8.3864
7.4086
4.8671
6.6643
4.8671
5.7991
6.0087
3.135
1.403
0.5369
12.347
10.8347
10.1444
12.702
12.702
9.7521
9.7521
11.6194
12.3096
9.917
12.847
10.1901
11.037
11.264
9.227
8.607
9.227
10.336
11.001
10.8366
8.3312
8.3312
6.9282
8.4806
5.404
6.728
4.2471
4.8671
5.4871
5.2323
1.0044
1.8015
0.8469
0
0.2269
6.9235
10.8094
12.8084
10.1679
6.5991
9.7119
5.2331
3.7331
5.2331
5.2331
3.7331
2.269
4.8671
6.5378
9.2104
4.001
3.135
4.001
2.269
3.135
1.403
0.5369
1.403
5.7331
5.7331
6.2331
4.9284
5.2331
7.4883
6.7331
4.7331
8.2326
5.2331
6.2331
8.1298
4.7331
9.0441
9.2537
4.7331
8.5858
3.7331
9.0873
10.0651
4.7331
4.7331
5.2331
4.001
4.6116
4.2131
2.7365
3.5335
3.5335
2.7365
1.6584
2.0569
1.9399
4.8671
0.2269
0
0.8469
2.023
1.403
0.783
4.339
7.1963
7.9762
7.3531
4.1131
6.5431
7.5934
4.4231
7.9691
3.7331
3.1131
3.7331
8.8362
4.2581
4.2581
5.77
5.5431
4.6962
12.8084
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0
Compound
Canonicalized
5
2012.05.21
1
Compound Complexity
7
E_COMPLEXITY
3.408
Cactvs
xemistry.com
2012.11.26
1000
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.408
Cactvs
xemistry.com
2012.11.26
10
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.408
Cactvs
xemistry.com
2012.11.26
2
Count
Rotatable Bond
5
E_NROTBONDS
3.408
Cactvs
xemistry.com
2012.11.26
13
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.408
Cactvs
xemistry.com
2012.11.26
00000371F07BB800460000000000000000000000000162C480003C400000000000005801FE00001E06140000000C2EF1DE2732CDF3DC1408AD03A5F25E008380A0272F3068D8B9BE6EDA1866FAE1F7BBB6318866D619ECE9C7BCD9E39E08000200000200001000040000040000000000000000
IUPAC Name
Allowed
1
2.2.0
LexiChem
openeye.com
2012.11.26
[(1R)-1-ethoxycarbonyloxyethyl] 1-[[5-(5-chloro-2-thienyl)isoxazol-3-yl]methyl]-2-[(1-isopropyl-4-piperidyl)carbamoyl]indole-5-carboxylate;hydrochloride
IUPAC Name
CAS-like Style
1
2.2.0
LexiChem
openeye.com
2012.11.26
1-[[5-(5-chloro-2-thiophenyl)-3-isoxazolyl]methyl]-2-[oxo-[(1-propan-2-yl-4-piperidinyl)amino]methyl]-5-indolecarboxylic acid [(1R)-1-ethoxycarbonyloxyethyl] ester;hydrochloride
IUPAC Name
Preferred
1
2.2.0
LexiChem
openeye.com
2012.11.26
[(1R)-1-ethoxycarbonyloxyethyl] 1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-2-[(1-propan-2-ylpiperidin-4-yl)carbamoyl]indole-5-carboxylate;hydrochloride
IUPAC Name
Systematic
1
2.2.0
LexiChem
openeye.com
2012.11.26
[(1R)-1-ethoxycarbonyloxyethyl] 1-[[5-(5-chloranylthiophen-2-yl)-1,2-oxazol-3-yl]methyl]-2-[(1-propan-2-ylpiperidin-4-yl)carbamoyl]indole-5-carboxylate;hydrochloride
IUPAC Name
Traditional
1
2.2.0
LexiChem
openeye.com
2012.11.26
1-[[5-(5-chloro-2-thienyl)isoxazol-3-yl]methyl]-2-[(1-isopropyl-4-piperidyl)carbamoyl]indole-5-carboxylic acid [(1R)-1-carbethoxyoxyethyl] ester;hydrochloride
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
InChI=1S/C31H35ClN4O7S.ClH/c1-5-40-31(39)42-19(4)41-30(38)20-6-7-24-21(14-20)15-25(29(37)33-22-10-12-35(13-11-22)18(2)3)36(24)17-23-16-26(43-34-23)27-8-9-28(32)44-27;/h6-9,14-16,18-19,22H,5,10-13,17H2,1-4H3,(H,33,37);1H/t19-;/m1./s1
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
KXZHIBIURCLFBV-FSRHSHDFSA-N
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
678.168176
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
C31H36Cl2N4O7S
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
679.61114
SMILES
Canonical
1
1.9.0
OEChem
openeye.com
2012.11.26
CCOC(=O)OC(C)OC(=O)C1=CC2=C(C=C1)N(C(=C2)C(=O)NC3CCN(CC3)C(C)C)CC4=NOC(=C4)C5=CC=C(S5)Cl.Cl
SMILES
Isomeric
1
1.9.0
OEChem
openeye.com
2012.11.26
CCOC(=O)O[C@H](C)OC(=O)C1=CC2=C(C=C1)N(C(=C2)C(=O)NC3CCN(CC3)C(C)C)CC4=NOC(=C4)C5=CC=C(S5)Cl.Cl
Topological
Polar Surface Area
7
E_TPSA
3.408
Cactvs
xemistry.com
2012.11.26
153
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
678.168176
45
1
1
0
0
0
0
0
2
2