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4.3907
9.1605
2.1045
2.9016
9.5176
5.8688
4.4839
9.5176
10.1013
8.5714
8.5714
10.3277
9.2103
7.7054
7.7054
9.8283
6.8394
6.8394
10.8068
5.9734
11.1175
5.0598
4.8907
3.4894
3.0827
3.5827
2.9136
2
10.5621
10.5621
10.6912
9.8003
9.0197
8.6203
10.8299
9.9641
7.7054
7.7054
6.3024
11.4206
10.8274
10.5282
11.3101
11.7068
4.9309
4.8484
4.1993
3.0424
1.4631
-0.0792
-3.9152
2.9263
0.9959
-2.2204
0.5789
1.7004
-0.6109
-1.4156
-0.9156
-1.9156
-0.0245
0.3407
-0.4156
-2.4156
-3.1709
-0.9156
-1.9156
-3.3771
-0.4156
-4.3276
-0.8224
0.7868
1.8049
2.7184
3.5845
4.3276
3.9209
-1.8303
-1.0009
-0.5267
0.5313
0.9307
0.1501
0.3391
0.4777
0.2044
-3.0356
-2.2256
-3.2897
-2.7574
-4.5202
-4.9169
-4.135
-1.4288
2.202
3.6493
4.9341
4.2309
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
1
1
3
3
6
6
10
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20
23
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26
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28
0
Compound
Canonicalized
5
2011.09.13
1
Compound Complexity
7
E_COMPLEXITY
3.408
Cactvs
xemistry.com
2012.11.26
614
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.408
Cactvs
xemistry.com
2012.11.26
5
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.408
Cactvs
xemistry.com
2012.11.26
1
Count
Rotatable Bond
5
E_NROTBONDS
3.408
Cactvs
xemistry.com
2012.11.26
4
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.408
Cactvs
xemistry.com
2012.11.26
00000371E07B3000400000000000000000000000000162C4800030000000000000005801F000001E04100000000E0CE5DE06B3D593C81448AC03AD72F40282F8A9652A39098835FE6CD88E26B2E4BDBF873928ECC713D8E9A79897C20F88000200000200001000040000040000000000000000
IUPAC Name
Allowed
1
2.2.0
LexiChem
openeye.com
2012.11.26
N-[4-(3,3-dimethyl-1-propanoyl-indolin-5-yl)thiazol-2-yl]furan-2-carboxamide
IUPAC Name
CAS-like Style
1
2.2.0
LexiChem
openeye.com
2012.11.26
N-[4-[3,3-dimethyl-1-(1-oxopropyl)-2H-indol-5-yl]-2-thiazolyl]-2-furancarboxamide
IUPAC Name
Preferred
1
2.2.0
LexiChem
openeye.com
2012.11.26
N-[4-(3,3-dimethyl-1-propanoyl-2H-indol-5-yl)-1,3-thiazol-2-yl]furan-2-carboxamide
IUPAC Name
Systematic
1
2.2.0
LexiChem
openeye.com
2012.11.26
N-[4-(3,3-dimethyl-1-propanoyl-2H-indol-5-yl)-1,3-thiazol-2-yl]furan-2-carboxamide
IUPAC Name
Traditional
1
2.2.0
LexiChem
openeye.com
2012.11.26
N-[4-(3,3-dimethyl-1-propionyl-indolin-5-yl)thiazol-2-yl]-2-furamide
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
InChI=1S/C21H21N3O3S/c1-4-18(25)24-12-21(2,3)14-10-13(7-8-16(14)24)15-11-28-20(22-15)23-19(26)17-6-5-9-27-17/h5-11H,4,12H2,1-3H3,(H,22,23,26)
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
CMMYPWQGTLFTHW-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.11.26
3.9
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
395.130363
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
C21H21N3O3S
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
395.47474
SMILES
Canonical
1
1.9.0
OEChem
openeye.com
2012.11.26
CCC(=O)N1CC(C2=C1C=CC(=C2)C3=CSC(=N3)NC(=O)C4=CC=CO4)(C)C
SMILES
Isomeric
1
1.9.0
OEChem
openeye.com
2012.11.26
CCC(=O)N1CC(C2=C1C=CC(=C2)C3=CSC(=N3)NC(=O)C4=CC=CO4)(C)C
Topological
Polar Surface Area
7
E_TPSA
3.408
Cactvs
xemistry.com
2012.11.26
104
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
395.130363
28
0
0
0
0
0
0
0
1
3