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3.7403
0.4016
5.5234
5.5295
4.8779
7.4944
1.5852
9.2173
3.9459
8.2017
11.6474
3.9459
2.9997
4.5295
2.9997
4.7559
3.6385
4.2566
2.1336
2.1336
5.6688
4.6531
3.5887
1.2676
1.2676
6.4788
5.4632
6.376
3.8994
2.6102
7.3916
3.2315
1.9424
2.253
8.0989
9.1145
5.1885
8.9089
9.9245
0.6067
9.8217
10.8374
10.6318
11.5446
4.2285
3.448
3.0485
4.6391
4.8035
2.1336
2.1336
5.7325
0.7307
5.3994
6.8782
2.4176
3.4241
1.3357
7.828
7.5026
4.5992
5.3812
5.7779
9.2725
9.4111
8.5453
0.7345
0
0.4788
9.2558
10.9011
10.568
12.0468
6.5234
7.9903
6.1961
11.3182
5.1961
1.5398
5.3623
0.4637
5.5404
4.3914
6.9434
7.2995
6.0009
5.6961
5.1961
4.6961
6.5872
6.9525
3.4409
6.1961
4.1961
6.1789
7.582
2.6966
5.6961
4.6961
6.7653
8.1683
7.76
1.7461
2.9028
6.357
1.0018
2.1585
1.208
7.9381
6.5351
0.5893
8.5245
7.1215
0.6699
8.1162
6.7131
8.7025
8.2942
7.143
7.5424
6.7619
2.953
3.7329
6.8161
3.5761
5.5622
4.3861
8.785
8.1236
3.4921
0.4124
2.2864
8.4958
7.7682
0.3967
0
0.7819
8.0222
8.888
9.0267
1.2766
0.7978
0.0632
8.3693
6.0964
9.3193
8.6578
11.3182
8
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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
1020
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.408
Cactvs
xemistry.com
2012.11.26
6
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
8
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.408
Cactvs
xemistry.com
2012.11.26
00000371E07F38000600000000000000000000000001600000003C60C100000000005801D400001E02000000000E0EC19A263EC693081400A8023577540082882035272008D8213E6ED80C27FAC5F79B8431A867C635C8E9C79CF9EE8FA4004228000B00004800845000160000000000000000
IUPAC Name
Allowed
1
2.2.0
LexiChem
openeye.com
2012.11.26
N-[4-chloro-3-[5-chloro-1-[(2,4-dimethoxyphenyl)methyl]-3-methyl-2-oxo-indolin-3-yl]benzoyl]-N-ethyl-pyridine-3-carboxamide;hydrochloride
IUPAC Name
CAS-like Style
1
2.2.0
LexiChem
openeye.com
2012.11.26
N-[[4-chloro-3-[5-chloro-1-[(2,4-dimethoxyphenyl)methyl]-3-methyl-2-oxo-3-indolyl]phenyl]-oxomethyl]-N-ethyl-3-pyridinecarboxamide;hydrochloride
IUPAC Name
Preferred
1
2.2.0
LexiChem
openeye.com
2012.11.26
N-[4-chloro-3-[5-chloro-1-[(2,4-dimethoxyphenyl)methyl]-3-methyl-2-oxoindol-3-yl]benzoyl]-N-ethylpyridine-3-carboxamide;hydrochloride
IUPAC Name
Systematic
1
2.2.0
LexiChem
openeye.com
2012.11.26
N-[4-chloranyl-3-[5-chloranyl-1-[(2,4-dimethoxyphenyl)methyl]-3-methyl-2-oxidanylidene-indol-3-yl]phenyl]carbonyl-N-ethyl-pyridine-3-carboxamide;hydrochloride
IUPAC Name
Traditional
1
2.2.0
LexiChem
openeye.com
2012.11.26
N-[4-chloro-3-[5-chloro-1-(2,4-dimethoxybenzyl)-2-keto-3-methyl-indolin-3-yl]benzoyl]-N-ethyl-nicotinamide;hydrochloride
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
InChI=1S/C33H29Cl2N3O5.ClH/c1-5-37(31(40)21-7-6-14-36-18-21)30(39)20-9-12-27(35)25(15-20)33(2)26-16-23(34)10-13-28(26)38(32(33)41)19-22-8-11-24(42-3)17-29(22)43-4;/h6-18H,5,19H2,1-4H3;1H
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
XCQLFSJGGBQZFS-UHFFFAOYSA-N
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
653.125104
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
C33H30Cl3N3O5
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
654.9674
SMILES
Canonical
1
1.9.0
OEChem
openeye.com
2012.11.26
CCN(C(=O)C1=CC(=C(C=C1)Cl)C2(C3=C(C=CC(=C3)Cl)N(C2=O)CC4=C(C=C(C=C4)OC)OC)C)C(=O)C5=CN=CC=C5.Cl
SMILES
Isomeric
1
1.9.0
OEChem
openeye.com
2012.11.26
CCN(C(=O)C1=CC(=C(C=C1)Cl)C2(C3=C(C=CC(=C3)Cl)N(C2=O)CC4=C(C=C(C=C4)OC)OC)C)C(=O)C5=CN=CC=C5.Cl
Topological
Polar Surface Area
7
E_TPSA
3.408
Cactvs
xemistry.com
2012.11.26
89
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
653.125104
44
1
0
1
0
0
0
0
2
1