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2
8.0772
7.1279
6.4763
9.769
6.7531
5.5443
8.476
10.8033
5.5443
4.5981
6.3543
6.1279
4.5981
5.2369
6.2515
5.855
3.732
3.732
7.0616
2.866
6.8335
2.866
6.9588
7.9744
7.1441
7.5013
7.7688
8.7844
8.1226
8.6816
8.4798
8.7905
7.666
6.787
8.3732
10.0796
9.1832
9.0804
10.0961
9.8905
10.9061
6.6252
6.9506
5.8269
5.0464
4.6469
5.9807
5.6552
5.2411
5.8344
3.732
3.732
2.3291
6.3928
7.3087
9.3504
8.3152
9.1838
8.8939
6.1976
6.9796
7.3763
9.042
8.1024
7.7769
9.4903
10.2723
10.669
8.5145
10.1598
9.8267
11.4721
-1.3449
-0.7757
-2.3449
-6.0012
-4.925
3.6114
-3.1496
3.7895
6.5434
-1.5401
-1.8449
-0.9537
-2.3449
-2.8449
-0.5885
0.041
-4.1001
-1.3449
-3.3449
0.6273
-1.8449
-4.3063
-2.8449
1.622
0.219
-5.2569
-3.562
2.2084
0.8054
-5.4631
1.8001
-3.7682
-4.7188
3.2031
-6.9517
4.7842
-5.8755
5.3706
6.3653
4.9623
6.9517
5.5487
-1.5115
-0.7839
-0.398
0.0014
-0.7791
0.5987
-0.1289
-4.1875
-4.7198
-0.7249
-3.9649
-3.1549
1.8752
-2.9727
0.5522
-6.0524
2.1637
-3.3068
-7.1443
-7.541
-6.7591
3.5364
5.3419
4.6144
-6.0681
-6.4648
-5.6829
6.6184
4.3456
7.5684
5.2955
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
920
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
10
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.408
Cactvs
xemistry.com
2012.11.26
00000371E07F38000600000000000000000000000001600000003C60C100000000005801D400001E02100000000E0EC19A263EC693C81400A8023577540082882035272008D8A13E6ED80C2772C5B79B84312867C615C8E9879CF8EE8FA4004228000B00004800845000160000000000000000
IUPAC Name
Allowed
1
2.2.0
LexiChem
openeye.com
2012.11.26
4-chloro-3-[2-[5-chloro-1-[(2,4-dimethoxyphenyl)methyl]-3-methyl-2-oxo-indolin-3-yl]ethyl]-N-(4-pyridylmethyl)benzamide
IUPAC Name
CAS-like Style
1
2.2.0
LexiChem
openeye.com
2012.11.26
4-chloro-3-[2-[5-chloro-1-[(2,4-dimethoxyphenyl)methyl]-3-methyl-2-oxo-3-indolyl]ethyl]-N-(pyridin-4-ylmethyl)benzamide
IUPAC Name
Preferred
1
2.2.0
LexiChem
openeye.com
2012.11.26
4-chloro-3-[2-[5-chloro-1-[(2,4-dimethoxyphenyl)methyl]-3-methyl-2-oxoindol-3-yl]ethyl]-N-(pyridin-4-ylmethyl)benzamide
IUPAC Name
Systematic
1
2.2.0
LexiChem
openeye.com
2012.11.26
4-chloranyl-3-[2-[5-chloranyl-1-[(2,4-dimethoxyphenyl)methyl]-3-methyl-2-oxidanylidene-indol-3-yl]ethyl]-N-(pyridin-4-ylmethyl)benzamide
IUPAC Name
Traditional
1
2.2.0
LexiChem
openeye.com
2012.11.26
4-chloro-3-[2-[5-chloro-1-(2,4-dimethoxybenzyl)-2-keto-3-methyl-indolin-3-yl]ethyl]-N-(4-pyridylmethyl)benzamide
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
InChI=1S/C33H31Cl2N3O4/c1-33(13-10-22-16-23(5-8-28(22)35)31(39)37-19-21-11-14-36-15-12-21)27-17-25(34)6-9-29(27)38(32(33)40)20-24-4-7-26(41-2)18-30(24)42-3/h4-9,11-12,14-18H,10,13,19-20H2,1-3H3,(H,37,39)
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
YMEWNWIPECMSTG-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.11.26
6.1
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
603.169162
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
C33H31Cl2N3O4
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
604.52294
SMILES
Canonical
1
1.9.0
OEChem
openeye.com
2012.11.26
CC1(C2=C(C=CC(=C2)Cl)N(C1=O)CC3=C(C=C(C=C3)OC)OC)CCC4=C(C=CC(=C4)C(=O)NCC5=CC=NC=C5)Cl
SMILES
Isomeric
1
1.9.0
OEChem
openeye.com
2012.11.26
CC1(C2=C(C=CC(=C2)Cl)N(C1=O)CC3=C(C=C(C=C3)OC)OC)CCC4=C(C=CC(=C4)C(=O)NCC5=CC=NC=C5)Cl
Topological
Polar Surface Area
7
E_TPSA
3.408
Cactvs
xemistry.com
2012.11.26
80.8
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
603.169162
42
1
0
1
0
0
0
0
1
2