18752966
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5.3387
2
7.1279
6.4763
9.0928
3.1836
5.5443
9.8001
12.5386
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
8.99
5.4978
4.2086
10.7129
4.8299
3.5408
9.6973
3.8514
11.5229
10.5073
12.4358
6.787
13.2458
2.2051
14.1587
13.4514
14.2615
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
11.8705
11.0777
10.8709
11.0095
10.1437
6.1976
6.9796
7.3763
13.1821
2.3329
1.5984
2.0772
14.6609
13.5152
14.8274
3.4962
1.7021
0.7021
-2.9542
0.8682
-4.0304
-0.1027
2.4493
1.2244
1.5068
1.2021
0.7021
0.2021
2.0932
2.4584
-1.0532
1.7021
-0.2979
1.6849
3.0879
1.2021
-1.7975
0.2021
2.2713
3.6743
3.266
1.8629
-2.748
-1.5913
2.041
-3.4923
-2.3356
3.444
-3.2861
2.6274
4.0304
2.2191
-3.9048
2.8054
-3.8242
2.3971
0.816
1.4024
2.649
3.0484
2.2678
-1.5411
-0.7612
2.3221
-0.9179
1.0682
-0.1079
4.291
3.6295
-1.0019
1.5276
1.6095
-4.0816
-2.2077
4.0017
3.2742
3.1408
3.0588
3.5282
4.394
4.5326
-4.0974
-4.4941
-3.7121
3.4222
-3.2175
-3.6963
-4.4309
2.7607
0.1993
1.1493
8
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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
957
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
10
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.384
Cactvs
xemistry.com
2011.09.13
00000371F07F38000600000000000000000000000001600000003C60C100000000005801D400001E02000000000E0EC19E263EC693081400A8033577540082882035272008D8213E6ED80C27F2C5F79B84312867C615C8E9879CF8EE8FA4004228000B00004800845000160000000000000000
IUPAC Name
Allowed
1
2.0.2
LexiChem
openeye.com
2011.09.13
4-chloro-3-[5-chloro-1-[(2,4-dimethoxyphenyl)methyl]-3-methyl-2-oxo-indolin-3-yl]-N-ethyl-N-[2-(2-pyridyl)ethyl]benzamide
IUPAC Name
CAS-like Style
1
2.0.2
LexiChem
openeye.com
2011.09.13
4-chloro-3-[5-chloro-1-[(2,4-dimethoxyphenyl)methyl]-3-methyl-2-oxo-3-indolyl]-N-ethyl-N-[2-(2-pyridinyl)ethyl]benzamide
IUPAC Name
Preferred
1
2.0.2
LexiChem
openeye.com
2011.09.13
4-chloro-3-[5-chloro-1-[(2,4-dimethoxyphenyl)methyl]-3-methyl-2-oxoindol-3-yl]-N-ethyl-N-(2-pyridin-2-ylethyl)benzamide
IUPAC Name
Systematic
1
2.0.2
LexiChem
openeye.com
2011.09.13
4-chloranyl-3-[5-chloranyl-1-[(2,4-dimethoxyphenyl)methyl]-3-methyl-2-oxidanylidene-indol-3-yl]-N-ethyl-N-(2-pyridin-2-ylethyl)benzamide
IUPAC Name
Traditional
1
2.0.2
LexiChem
openeye.com
2011.09.13
4-chloro-3-[5-chloro-1-(2,4-dimethoxybenzyl)-2-keto-3-methyl-indolin-3-yl]-N-ethyl-N-[2-(2-pyridyl)ethyl]benzamide
InChI
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
InChI=1S/C34H33Cl2N3O4/c1-5-38(17-15-25-8-6-7-16-37-25)32(40)22-10-13-29(36)27(18-22)34(2)28-19-24(35)11-14-30(28)39(33(34)41)21-23-9-12-26(42-3)20-31(23)43-4/h6-14,16,18-20H,5,15,17,21H2,1-4H3
InChIKey
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
SBKIQSHETGNKHK-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
617.184812
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
C34H33Cl2N3O4
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
618.54952
SMILES
Canonical
1
1.7.4
OEChem
openeye.com
2011.09.13
CCN(CCC1=CC=CC=N1)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(CCC1=CC=CC=N1)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
72
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
617.184812
43
1
0
1
0
0
0
0
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