11686065
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5.3387
2
7.1279
6.4763
9.0928
3.1836
15.8815
5.5443
9.8001
13.2458
5.5443
4.5981
6.1279
4.5981
6.3543
5.2369
5.855
3.732
3.732
7.2672
6.2515
2.866
5.1871
2.866
8.0772
7.0616
7.9744
5.4978
8.99
4.2086
10.7129
4.8299
3.5408
9.6973
3.8514
11.5229
10.5073
12.4358
11.4201
6.787
12.2302
14.1587
13.143
2.2051
14.9687
5.8269
5.0464
4.6469
6.2375
6.4019
3.732
3.732
7.3309
2.3291
6.9978
8.4766
4.016
10.3653
11.1582
5.0225
2.9341
9.4264
9.101
10.8709
11.0095
10.1437
12.4995
10.8542
6.1976
6.9796
7.3763
12.1664
13.8111
14.6039
13.6452
2.3329
1.5984
2.0772
15.3163
14.5234
3.4072
1.613
0.613
-3.0433
0.7792
-4.1194
2.4862
-0.1917
2.3603
2.7164
1.4178
1.113
0.613
0.113
2.0041
2.3694
-1.1422
1.613
-0.387
1.5958
2.9988
1.113
-1.8865
0.113
2.1822
3.5852
3.1769
-2.837
1.7739
-1.6803
1.952
-3.5814
-2.4246
3.355
-3.3751
2.5384
3.9414
2.13
3.533
-3.9938
4.1194
2.3081
3.7111
-3.9132
2.8945
2.5599
2.9593
2.1788
-1.6301
-0.8502
2.233
-1.007
0.9791
-0.197
4.2019
3.5405
-1.091
1.4386
1.5205
-4.1707
-2.2968
3.9127
3.1851
3.4391
4.3049
4.4436
1.5133
3.7862
-4.1864
-4.5831
-3.8012
4.7362
1.7947
1.8766
4.0747
-3.3065
-3.7854
-4.5199
3.4079
3.3259
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0
Compound
Canonicalized
5
2010.01.29
1
Compound Complexity
7
E_COMPLEXITY
3.384
Cactvs
xemistry.com
2011.09.13
1010
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.384
Cactvs
xemistry.com
2011.09.13
5
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.384
Cactvs
xemistry.com
2011.09.13
0
Count
Rotatable Bond
5
E_NROTBONDS
3.384
Cactvs
xemistry.com
2011.09.13
11
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.384
Cactvs
xemistry.com
2011.09.13
00000371F07F38000600000000000000000000000001600000003C60C100000000005801D400001E02000000000E0EE19A263EC6930C1400A8023577540082882035272008D8213E6ED80E27F2C5F79B84312867C615D8E9879CF8EE8FA4004228000B00004800845000160000000000000000
IUPAC Name
Allowed
1
2.0.2
LexiChem
openeye.com
2011.09.13
2-[3-[[[4-chloro-3-[5-chloro-1-[(2,4-dimethoxyphenyl)methyl]-3-methyl-2-oxo-indolin-3-yl]benzoyl]-ethyl-amino]methyl]pyridin-1-ium-1-yl]ethanolate
IUPAC Name
CAS-like Style
1
2.0.2
LexiChem
openeye.com
2011.09.13
2-[3-[[[[4-chloro-3-[5-chloro-1-[(2,4-dimethoxyphenyl)methyl]-3-methyl-2-oxo-3-indolyl]phenyl]-oxomethyl]-ethylamino]methyl]-1-pyridin-1-iumyl]ethanolate
IUPAC Name
Preferred
1
2.0.2
LexiChem
openeye.com
2011.09.13
2-[3-[[[4-chloro-3-[5-chloro-1-[(2,4-dimethoxyphenyl)methyl]-3-methyl-2-oxoindol-3-yl]benzoyl]-ethylamino]methyl]pyridin-1-ium-1-yl]ethanolate
IUPAC Name
Systematic
1
2.0.2
LexiChem
openeye.com
2011.09.13
2-[3-[[[4-chloranyl-3-[5-chloranyl-1-[(2,4-dimethoxyphenyl)methyl]-3-methyl-2-oxidanylidene-indol-3-yl]phenyl]carbonyl-ethyl-amino]methyl]pyridin-1-ium-1-yl]ethanolate
IUPAC Name
Traditional
1
2.0.2
LexiChem
openeye.com
2011.09.13
2-[3-[[[4-chloro-3-[5-chloro-1-(2,4-dimethoxybenzyl)-2-keto-3-methyl-indolin-3-yl]benzoyl]-ethyl-amino]methyl]pyridin-1-ium-1-yl]ethanolate
InChI
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
InChI=1S/C35H35Cl2N3O5/c1-5-39(21-23-7-6-14-38(20-23)15-16-41)33(42)24-9-12-30(37)28(17-24)35(2)29-18-26(36)10-13-31(29)40(34(35)43)22-25-8-11-27(44-3)19-32(25)45-4/h6-14,17-20H,5,15-16,21-22H2,1-4H3
InChIKey
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
JRQHDPLCKDPODO-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2011.09.13
6.4
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
647.195377
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
C35H35Cl2N3O5
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
648.5755
SMILES
Canonical
1
1.7.4
OEChem
openeye.com
2011.09.13
CCN(CC1=C[N+](=CC=C1)CC[O-])C(=O)C2=CC(=C(C=C2)Cl)C3(C4=C(C=CC(=C4)Cl)N(C3=O)CC5=C(C=C(C=C5)OC)OC)C
SMILES
Isomeric
1
1.7.4
OEChem
openeye.com
2011.09.13
CCN(CC1=C[N+](=CC=C1)CC[O-])C(=O)C2=CC(=C(C=C2)Cl)C3(C4=C(C=CC(=C4)Cl)N(C3=O)CC5=C(C=C(C=C5)OC)OC)C
Topological
Polar Surface Area
7
E_TPSA
3.384
Cactvs
xemistry.com
2011.09.13
86
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
647.195377
45
1
0
1
0
0
0
0
1
1