46902908
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9.4899
8.8501
10.7511
6.833
7.199
8.199
7.7971
7.3934
2.858
5.1722
9.4311
8.565
12.7361
14.6931
9.0862
3.2152
4.815
13.404
13.0468
14.3825
14.0253
11.7576
15.6716
11.0898
16.3395
10.1113
11.4004
9.4434
10.7326
9.8006
9.7541
8.1077
7.4399
6.4614
7.7506
2.269
5.7935
3.2152
2.269
7.0827
6.1042
3.7988
3.5259
1.403
1.403
4.5044
0.5369
0.5369
8.3719
7.699
8.565
13.0262
12.433
12.8776
13.6352
14.403
14.9963
14.5516
13.794
11.2313
11.9889
16.198
15.4404
15.878
16.7535
16.801
12.0071
8.8368
10.9252
9.2788
6.2688
8.3572
5.6901
4.4188
3.4078
4.401
1.403
1.403
0
0
8.4997
8.9786
8.244
9.968
0
1.2612
0.6399
10.7016
12.0677
10.3356
3.1834
7.5236
4.7977
3.5153
11.2016
12.7016
1.5692
1.9816
4.3402
1.4934
5.2101
0.8249
2.5197
1.0311
2.7259
1.363
2.1878
2.1073
1.4435
1.901
3.0578
2.6453
3.8021
0.9505
3.5959
4.1339
4.8783
4.672
5.8288
2.7981
5.4163
3.1028
1.7981
6.5731
6.3668
2.2981
4.0534
3.2981
1.2981
4.2596
2.7981
1.7981
7.7298
11.2016
11.7016
3.1394
2.607
0.4972
0.2496
0.4114
0.9437
3.0536
3.3012
1.0353
0.7877
2.5155
2.7631
1.0295
0.9821
1.8576
3.1856
2.5175
4.3914
4.9295
4.0827
5.9566
6.8283
2.2981
0.9041
5.6716
3.9181
0.6781
3.1081
1.4881
7.1231
7.8577
8.3365
11.5116
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0
Compound
Canonicalized
5
2010.09.21
1
Compound Complexity
7
E_COMPLEXITY
3.408
Cactvs
xemistry.com
2012.11.26
1090
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.408
Cactvs
xemistry.com
2012.11.26
14
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.408
Cactvs
xemistry.com
2012.11.26
4
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
00000371F07FB9C00000000000000000000000000001600000003C60C100000000005801F400001F00100800000C0CC19E163ECEF3C99600A803B5F75C0082882035222008D9A1BE6CD80C66FAC4B5BB9431A866D419C8E9C7BED9D39E88000142001200001000028400240000000000000000
IUPAC Name
Allowed
1
2.2.0
LexiChem
openeye.com
2012.11.26
N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[[2-(1H-indol-3-yl)-2-oxo-acetyl]amino]-5-methoxy-benzamide;2,2,2-trifluoroacetic acid
IUPAC Name
CAS-like Style
1
2.2.0
LexiChem
openeye.com
2012.11.26
N-[4-[(4-ethyl-1-piperazinyl)methyl]-3-(trifluoromethyl)phenyl]-3-[[2-(1H-indol-3-yl)-1,2-dioxoethyl]amino]-5-methoxybenzamide;2,2,2-trifluoroacetic acid
IUPAC Name
Preferred
1
2.2.0
LexiChem
openeye.com
2012.11.26
N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[[2-(1H-indol-3-yl)-2-oxoacetyl]amino]-5-methoxybenzamide;2,2,2-trifluoroacetic acid
IUPAC Name
Systematic
1
2.2.0
LexiChem
openeye.com
2012.11.26
N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[[2-(1H-indol-3-yl)-2-oxidanylidene-ethanoyl]amino]-5-methoxy-benzamide;2,2,2-tris(fluoranyl)ethanoic acid
IUPAC Name
Traditional
1
2.2.0
LexiChem
openeye.com
2012.11.26
N-[4-[(4-ethylpiperazino)methyl]-3-(trifluoromethyl)phenyl]-3-[[2-(1H-indol-3-yl)-2-keto-acetyl]amino]-5-methoxy-benzamide;2,2,2-trifluoroacetic acid
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
InChI=1S/C32H32F3N5O4.C2HF3O2/c1-3-39-10-12-40(13-11-39)19-20-8-9-22(17-27(20)32(33,34)35)37-30(42)21-14-23(16-24(15-21)44-2)38-31(43)29(41)26-18-36-28-7-5-4-6-25(26)28;3-2(4,5)1(6)7/h4-9,14-18,36H,3,10-13,19H2,1-2H3,(H,37,42)(H,38,43);(H,6,7)
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
LHHNLZWHHASTAJ-UHFFFAOYSA-N
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
721.233503
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
C34H33F6N5O6
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
721.646139
SMILES
Canonical
1
1.9.0
OEChem
openeye.com
2012.11.26
CCN1CCN(CC1)CC2=C(C=C(C=C2)NC(=O)C3=CC(=CC(=C3)OC)NC(=O)C(=O)C4=CNC5=CC=CC=C54)C(F)(F)F.C(=O)(C(F)(F)F)O
SMILES
Isomeric
1
1.9.0
OEChem
openeye.com
2012.11.26
CCN1CCN(CC1)CC2=C(C=C(C=C2)NC(=O)C3=CC(=CC(=C3)OC)NC(=O)C(=O)C4=CNC5=CC=CC=C54)C(F)(F)F.C(=O)(C(F)(F)F)O
Topological
Polar Surface Area
7
E_TPSA
3.408
Cactvs
xemistry.com
2012.11.26
144
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
721.233503
51
0
0
0
0
0
0
0
2
12