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10.4655
10.3692
12.8241
2
6.3301
8.9834
7.1962
15.8241
12.8241
10.7404
3.732
9.3886
13.8241
14.3241
14.3241
15.3241
15.3241
16.8241
17.3241
17.3241
12.3241
11.3241
9.7942
10.7404
9.7942
11.0511
8.9282
8.9282
3.732
2.866
8.0622
4.5981
10.3833
8.0622
2.866
2
5.4641
7.1962
10.5929
9.7277
9.6249
8.7598
8.9694
9.964
13.5141
13.7414
14.4317
14.4317
13.7414
15.2164
15.9067
15.9067
15.2164
16.5141
12.5141
16.7871
17.6341
17.861
17.861
17.6341
16.7871
10.9331
11.598
11.4337
8.9282
8.9282
3.9441
4.3426
3.2646
2.4675
4.9966
4.1996
7.5252
2.4675
3.2646
1.788
1.3894
5.0656
5.8626
11.1597
8.1929
8.5553
4.9604
3.181
-1.5944
-4.4604
-2.9604
0.8506
-4.4604
-3.3264
-3.3264
-1.6557
-3.4604
-0.0636
-3.3264
-2.4604
-4.1924
-2.4604
-4.1924
-3.3264
-4.1924
-2.4604
-2.4604
-2.4604
-1.9604
-3.2651
-2.9604
-0.7051
-1.4604
-3.4604
-4.4604
-2.9604
-2.9604
-2.9604
0.0392
-1.9604
-4.9604
-3.4604
-3.4604
-3.4604
1.017
1.5184
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
-4.5024
-4.7294
-3.8824
-2.7704
-1.9235
-2.1504
-3.8544
-0.9972
-0.2172
-0.8404
-4.0804
-5.043
-4.3527
-2.4854
-2.4854
-2.4854
-2.4854
-1.6504
-5.4353
-5.4353
-2.8778
-3.5681
-3.9353
-3.9353
1.2681
2.7635
4.4539
8
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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
967
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
11
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.396
Cactvs
xemistry.com
2012.02.08
00000371F07FB800440000000000000000000000000162C480003C588000000000005801FE00001E06140000000C2EE1DE2632CDF3DC1408AD03A5F25E008380A0272F3068D8B9BE6EDA0A66FAE1F7BB97318866D619F8E9C7BCD9E39E08000200000200001000040000040000000000000000
IUPAC Name
Allowed
1
2.1.0
LexiChem
openeye.com
2012.02.08
2-morpholinoethyl 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-(4-morpholinyl)ethyl ester
IUPAC Name
Preferred
1
2.1.0
LexiChem
openeye.com
2012.02.08
2-morpholin-4-ylethyl 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-morpholin-4-ylethyl 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-morpholinoethyl ester
InChI
Standard
1
1.0.4
InChI
nist.gov
2012.02.08
InChI=1S/C32H38ClN5O5S/c1-21(2)37-9-7-24(8-10-37)34-31(39)27-18-23-17-22(32(40)42-16-13-36-11-14-41-15-12-36)3-4-26(23)38(27)20-25-19-28(43-35-25)29-5-6-30(33)44-29/h3-6,17-19,21,24H,7-16,20H2,1-2H3,(H,34,39)
InChIKey
Standard
1
1.0.4
InChI
nist.gov
2012.02.08
ZQZYBLQHYVZZIJ-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.02.08
4.9
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
639.228218
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
C32H38ClN5O5S
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
640.19262
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)OCCN6CCOCC6
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)OCCN6CCOCC6
Topological
Polar Surface Area
7
E_TPSA
3.396
Cactvs
xemistry.com
2012.02.08
130
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
639.228218
44
0
0
0
0
0
0
0
1
2