67563092
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3.8768
5.5393
10.7629
7.6666
4.269
5.135
2.5369
9.2629
10.7629
8.6793
8.5317
10.2629
10.7629
9.2629
10.2629
8.7629
8.7629
9.2629
7.7629
10.2629
9.2629
7.7331
8.6793
7.7331
8.99
6.8671
6.8671
8.3221
6.001
6.001
7.3274
5.135
6.9223
5.9445
3.403
5.2002
4.335
4.5446
3.403
10.8829
11.2379
11.2379
9.3706
8.6803
10.1553
10.8455
8.288
8.288
8.4529
11.3829
8.726
9.5729
9.7998
7.7629
7.1429
7.7629
8.8719
9.5369
9.3725
6.8671
6.8671
5.4641
7.0165
3.403
5.2639
3.7682
2.783
3.403
4.023
2
5.1363
4.4948
0.9259
4.0387
-0.4401
-1.9401
-0.4401
-3.4042
-0.8061
0.8646
3.5372
-1.6722
-2.5382
-1.6722
-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
3.4142
4.3919
-1.9401
-1.6722
-2.9367
-2.1396
-1.0616
-1.4601
-4.0148
-3.6162
-2.1396
-2.9367
-3.7333
-0.8061
-5.4462
-5.6732
-4.8262
-3.6502
-4.2702
-4.8902
-1.3342
1.5231
2.3031
1.6799
-1.5601
0.8699
1.9202
-0.3201
2.296
3.163
-1.9401
-2.5601
-1.9401
-0.7501
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0
Compound
Canonicalized
5
2012.11.26
1
Compound Complexity
7
E_COMPLEXITY
3.408
Cactvs
xemistry.com
2012.11.26
862
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.408
Cactvs
xemistry.com
2012.11.26
8
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
9
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.408
Cactvs
xemistry.com
2012.11.26
00000371E07BB800440000000000000000000000000162C480003C400000000000005801FE00001E06140800000C2EF1DE2732CDF3DC1608AD03A5F25E008380A0272F3068D8B9BE6EDA1876FAE1F7BB96318866D619ECE9C7BCD9E39E08000200000200001000040000040000000000000000
IUPAC Name
Allowed
1
2.2.0
LexiChem
openeye.com
2012.11.26
1-hydroxyethyl 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
2.2.0
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 1-hydroxyethyl ester
IUPAC Name
Preferred
1
2.2.0
LexiChem
openeye.com
2012.11.26
1-hydroxyethyl 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
2.2.0
LexiChem
openeye.com
2012.11.26
1-hydroxyethyl 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
2.2.0
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 1-hydroxyethyl ester
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
InChI=1S/C28H31ClN4O5S/c1-16(2)32-10-8-20(9-11-32)30-27(35)23-13-19-12-18(28(36)37-17(3)34)4-5-22(19)33(23)15-21-14-24(38-31-21)25-6-7-26(29)39-25/h4-7,12-14,16-17,20,34H,8-11,15H2,1-3H3,(H,30,35)
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
ZGTTZFZHWZGNOR-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.11.26
5.1
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
570.170369
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
C28H31ClN4O5S
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
571.08754
SMILES
Canonical
1
1.9.0
OEChem
openeye.com
2012.11.26
CC(C)N1CCC(CC1)NC(=O)C2=CC3=C(N2CC4=NOC(=C4)C5=CC=C(S5)Cl)C=CC(=C3)C(=O)OC(C)O
SMILES
Isomeric
1
1.9.0
OEChem
openeye.com
2012.11.26
CC(C)N1CCC(CC1)NC(=O)C2=CC3=C(N2CC4=NOC(=C4)C5=CC=C(S5)Cl)C=CC(=C3)C(=O)OC(C)O
Topological
Polar Surface Area
7
E_TPSA
3.408
Cactvs
xemistry.com
2012.11.26
138
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
570.170369
39
1
0
1
0
0
0
0
1
2