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2.2393
2.6976
11.2619
6.7619
11.2619
2.9212
9.7619
6.7619
4.6783
3.3264
7.7619
8.2619
8.2619
9.2619
9.2619
6.2619
5.2619
10.7619
3.732
4.6783
3.732
4.9889
2.866
2.866
4.3211
2
2
4.5307
12.2619
3.6655
3.5627
4.307
3.9019
2.9072
7.4519
7.6793
8.3695
8.3695
7.6793
9.1542
9.8445
9.8445
9.1542
6.4519
4.8709
5.5359
5.3715
2.866
2.866
1.4631
1.4631
5.0975
12.2619
12.8819
12.2619
4.9133
4.2128
4.4646
2.7425
-4.4646
-1.8665
-2.7325
0.5785
-3.5986
-3.5986
-1.9278
-0.3358
-3.5986
-4.4646
-2.7325
-2.7325
-4.4646
-2.7325
-2.7325
-3.5986
-2.2325
-3.5373
-3.2325
-0.9773
-1.7325
-3.7325
-0.233
-2.2325
-3.2325
0.7448
-4.4646
1.2463
2.241
2.9088
3.8231
3.7203
-4.1355
-4.6766
-5.0752
-2.122
-2.5205
-5.0752
-4.6766
-2.5205
-2.122
-4.1355
-4.1266
-1.2693
-0.4894
-1.1125
-4.3525
-1.9225
-3.5425
0.996
-5.0846
-4.4646
-3.8446
2.7789
4.3595
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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
740
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.396
Cactvs
xemistry.com
2012.02.08
6
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
6
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.396
Cactvs
xemistry.com
2012.02.08
00000371E07BB800440000000000000000000000000162C480003C400000000000005801FE00001E06140000000C2EC1DE2632CDF3DC1408AD03A5725E008380A0272F3068D8B9BE6EDA0866FAE1D7B394318866D619E8C9C7BC89809E00000000000200000000000000040000000000000000
IUPAC Name
Allowed
1
2.1.0
LexiChem
openeye.com
2012.02.08
methyl 4-[[1-[[5-(5-chloro-2-thienyl)isoxazol-3-yl]methyl]indole-2-carbonyl]amino]piperidine-1-carboxylate
IUPAC Name
CAS-like Style
1
2.1.0
LexiChem
openeye.com
2012.02.08
4-[[[1-[[5-(5-chloro-2-thiophenyl)-3-isoxazolyl]methyl]-2-indolyl]-oxomethyl]amino]-1-piperidinecarboxylic acid methyl ester
IUPAC Name
Preferred
1
2.1.0
LexiChem
openeye.com
2012.02.08
methyl 4-[[1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]indole-2-carbonyl]amino]piperidine-1-carboxylate
IUPAC Name
Systematic
1
2.1.0
LexiChem
openeye.com
2012.02.08
methyl 4-[[1-[[5-(5-chloranylthiophen-2-yl)-1,2-oxazol-3-yl]methyl]indol-2-yl]carbonylamino]piperidine-1-carboxylate
IUPAC Name
Traditional
1
2.1.0
LexiChem
openeye.com
2012.02.08
4-[[1-[[5-(5-chloro-2-thienyl)isoxazol-3-yl]methyl]indole-2-carbonyl]amino]piperidine-1-carboxylic acid methyl ester
InChI
Standard
1
1.0.4
InChI
nist.gov
2012.02.08
InChI=1S/C24H23ClN4O4S/c1-32-24(31)28-10-8-16(9-11-28)26-23(30)19-12-15-4-2-3-5-18(15)29(19)14-17-13-20(33-27-17)21-6-7-22(25)34-21/h2-7,12-13,16H,8-11,14H2,1H3,(H,26,30)
InChIKey
Standard
1
1.0.4
InChI
nist.gov
2012.02.08
LFYIIEJEMXSFCY-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.02.08
4.5
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
498.112854
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
C24H23ClN4O4S
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
498.98182
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.02.08
COC(=O)N1CCC(CC1)NC(=O)C2=CC3=CC=CC=C3N2CC4=NOC(=C4)C5=CC=C(S5)Cl
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.02.08
COC(=O)N1CCC(CC1)NC(=O)C2=CC3=CC=CC=C3N2CC4=NOC(=C4)C5=CC=C(S5)Cl
Topological
Polar Surface Area
7
E_TPSA
3.396
Cactvs
xemistry.com
2012.02.08
118
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
498.112854
34
0
0
0
0
0
0
0
1
2