20801186
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5.917
7.5796
12.8032
9.7068
6.3092
7.1753
3.6636
3.4945
2
11.3032
12.8032
10.7196
10.572
12.3032
11.3032
12.8032
12.3032
10.8032
10.8032
11.3032
9.8032
12.3032
11.3032
9.7734
10.7196
9.7734
11.0302
8.9073
8.9073
10.3624
8.0413
8.0413
9.3677
7.1753
8.9625
7.9848
5.4432
7.2404
4.5772
6.3753
6.5849
4.4727
5.2158
2.9945
12.9232
13.2781
13.2781
11.4108
10.7206
12.1955
12.8858
10.3282
10.3282
10.4932
13.4232
9.8032
9.1832
9.8032
10.7662
11.6132
11.8401
10.9122
11.5772
11.4128
8.9073
8.9073
7.5044
9.0568
5.0447
5.8418
7.3042
5.8084
5.6307
5.6766
4.801
5.1363
4.4948
0.9259
4.0387
-0.4401
-1.9401
-0.8468
0.7623
-0.2082
-3.4042
-0.8061
0.8646
3.5372
-1.6722
-1.6722
-2.5382
-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
3.3709
3.5805
-0.9401
2.9127
-0.4401
3.4142
4.3919
0.5544
1.2236
-0.1037
-1.6722
-2.9367
-2.1396
-1.0616
-1.4601
-4.0148
-3.6162
-2.1396
-2.9367
-3.7333
-0.8061
-3.6502
-4.2702
-4.8902
-5.4462
-5.6732
-4.8262
-1.3342
1.5231
2.3031
1.6799
-1.5601
0.8699
1.9202
-1.415
-1.415
2.296
3.163
0.7628
1.6384
1.6843
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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
1120
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.396
Cactvs
xemistry.com
2012.02.08
10
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
10
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.396
Cactvs
xemistry.com
2012.02.08
00000371E07BB800440000000000000000000000000162C488003C400000000000005801FE00001E06140000000C2EE1DE2632CDF3DC1408AD03A5F25E008388A0272F3068D8B9BE6EDA1966FAE1F7BBB6318866D619EEE9C7BCD9E39E08000200000200001000040000040000000000000000
IUPAC Name
Allowed
1
2.1.0
LexiChem
openeye.com
2012.02.08
(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 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 (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl ester
IUPAC Name
Preferred
1
2.1.0
LexiChem
openeye.com
2012.02.08
(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 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
(5-methyl-2-oxidanylidene-1,3-dioxol-4-yl)methyl 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-keto-5-methyl-1,3-dioxol-4-yl)methyl ester
InChI
Standard
1
1.0.4
InChI
nist.gov
2012.02.08
InChI=1S/C31H31ClN4O7S/c1-17(2)35-10-8-21(9-11-35)33-29(37)24-13-20-12-19(30(38)40-16-26-18(3)41-31(39)42-26)4-5-23(20)36(24)15-22-14-25(43-34-22)27-6-7-28(32)44-27/h4-7,12-14,17,21H,8-11,15-16H2,1-3H3,(H,33,37)
InChIKey
Standard
1
1.0.4
InChI
nist.gov
2012.02.08
XPOQWRBKJPJWTP-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.02.08
5.5
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
638.160198
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
C31H31ClN4O7S
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
639.11844
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.02.08
CC1=C(OC(=O)O1)COC(=O)C2=CC3=C(C=C2)N(C(=C3)C(=O)NC4CCN(CC4)C(C)C)CC5=NOC(=C5)C6=CC=C(S6)Cl
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.02.08
CC1=C(OC(=O)O1)COC(=O)C2=CC3=C(C=C2)N(C(=C3)C(=O)NC4CCN(CC4)C(C)C)CC5=NOC(=C5)C6=CC=C(S6)Cl
Topological
Polar Surface Area
7
E_TPSA
3.396
Cactvs
xemistry.com
2012.02.08
153
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
638.160198
44
0
0
0
0
0
0
0
1
2