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13.4028
9.2157
9.9577
13.6119
7.6279
5.4978
4.2086
9.2157
7.6279
5.5443
11.6803
12.5938
11.5757
12.3847
13.4028
13.2983
10.8712
10.9758
10.1667
10.1667
8.6279
10.9758
10.8712
11.8893
6.1279
7.1279
4.5981
4.5981
5.5443
12.6983
11.6803
5.855
3.732
3.732
12.5938
2.866
2.866
5.1871
2
9.8532
14.4209
4.8299
11.1139
12.2471
13.0398
11.3039
10.9797
13.6746
13.9988
12.7314
11.9388
13.9168
13.4483
10.5994
10.2753
11.2476
11.5717
7.3179
11.9541
5.7369
11.6154
6.4019
6.2375
3.732
3.732
2.3291
1.69
1.4631
2.31
9.2366
9.7884
10.4698
14.0565
14.9225
14.7853
5.2914
4.4159
4.3685
-3.6396
0.0206
-3.2775
-1.6505
0.9436
3.5277
2.3709
-1.5974
-0.7884
0.8823
1.8817
1.4749
2.8762
3.464
2.0627
3.0572
1.2939
0.2994
-0.2884
-1.2884
-0.7884
-1.8762
-2.8707
-1.4695
0.0776
0.0776
0.5776
-0.4224
-0.7271
-2.0572
-3.4585
1.8329
-0.9224
1.0776
-3.0518
-0.4224
0.5776
2.5772
-0.9224
-4.272
-2.2383
4.272
2.1338
0.9609
1.0442
3.4334
2.7053
1.5055
2.2336
3.978
3.8947
3.014
3.6588
1.8511
1.123
-0.2579
0.4703
-1.3254
-0.8529
-1.3164
-4.0751
1.5408
2.3208
-1.5424
1.6976
0.8876
-0.3855
-1.2324
-1.4593
-4.2072
-4.8886
-4.3368
-2.7399
-2.6027
-1.7367
4.686
4.7335
3.8579
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0
Compound
Canonicalized
5
2010.07.16
1
Compound Complexity
7
E_COMPLEXITY
3.402
Cactvs
xemistry.com
2012.05.21
909
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.402
Cactvs
xemistry.com
2012.05.21
7
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.402
Cactvs
xemistry.com
2012.05.21
1
Count
Rotatable Bond
5
E_NROTBONDS
3.402
Cactvs
xemistry.com
2012.05.21
11
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.402
Cactvs
xemistry.com
2012.05.21
00000371F07F3800440000000000000000000000000162C000003060C000000000005801FC00001E06100000000D0EC1DE2633DFF3CC1408AC0325F27C0082F8A9672F7909D835BE6FD88E66F3E5BFBB9531286EC113D8E9A7F8C9F09E0D000301000A08001A00060200141000000000000000
IUPAC Name
Allowed
1
2.1.0
LexiChem
openeye.com
2012.05.21
methyl 2-[2-[[4-(4-chloro-2,5-dimethoxy-phenyl)-5-(2-cyclohexylethyl)thiazol-2-yl]carbamoyl]-5-methyl-indol-1-yl]acetate
IUPAC Name
CAS-like Style
1
2.1.0
LexiChem
openeye.com
2012.05.21
2-[2-[[[4-(4-chloro-2,5-dimethoxyphenyl)-5-(2-cyclohexylethyl)-2-thiazolyl]amino]-oxomethyl]-5-methyl-1-indolyl]acetic acid methyl ester
IUPAC Name
Preferred
1
2.1.0
LexiChem
openeye.com
2012.05.21
methyl 2-[2-[[4-(4-chloro-2,5-dimethoxyphenyl)-5-(2-cyclohexylethyl)-1,3-thiazol-2-yl]carbamoyl]-5-methylindol-1-yl]acetate
IUPAC Name
Systematic
1
2.1.0
LexiChem
openeye.com
2012.05.21
methyl 2-[2-[[4-(4-chloranyl-2,5-dimethoxy-phenyl)-5-(2-cyclohexylethyl)-1,3-thiazol-2-yl]carbamoyl]-5-methyl-indol-1-yl]ethanoate
IUPAC Name
Traditional
1
2.1.0
LexiChem
openeye.com
2012.05.21
2-[2-[[4-(4-chloro-2,5-dimethoxy-phenyl)-5-(2-cyclohexylethyl)thiazol-2-yl]carbamoyl]-5-methyl-indol-1-yl]acetic acid methyl ester
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
InChI=1S/C32H36ClN3O5S/c1-19-10-12-24-21(14-19)15-25(36(24)18-29(37)41-4)31(38)35-32-34-30(22-16-27(40-3)23(33)17-26(22)39-2)28(42-32)13-11-20-8-6-5-7-9-20/h10,12,14-17,20H,5-9,11,13,18H2,1-4H3,(H,34,35,38)
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
VKJWBWCBVYASTC-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.05.21
8.5
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
609.20642
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
C32H36ClN3O5S
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
610.16334
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.05.21
CC1=CC2=C(C=C1)N(C(=C2)C(=O)NC3=NC(=C(S3)CCC4CCCCC4)C5=CC(=C(C=C5OC)Cl)OC)CC(=O)OC
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.05.21
CC1=CC2=C(C=C1)N(C(=C2)C(=O)NC3=NC(=C(S3)CCC4CCCCC4)C5=CC(=C(C=C5OC)Cl)OC)CC(=O)OC
Topological
Polar Surface Area
7
E_TPSA
3.402
Cactvs
xemistry.com
2012.05.21
120
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
609.20642
42
0
0
0
0
0
0
0
1
3