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5.3387
2
7.1279
6.4763
3.1836
9.6973
5.5443
8.99
11.7286
5.5443
4.5981
6.1279
4.5981
6.3543
5.2369
5.855
3.732
3.732
7.2672
6.2515
5.1871
2.866
2.866
8.0772
7.0616
7.9744
5.4978
4.2086
4.8299
3.5408
3.8514
9.8001
6.787
10.7129
2.2051
11.5229
10.8157
12.4358
12.5386
5.8269
5.0464
4.6469
6.2375
6.4019
3.732
3.732
7.3309
2.3291
6.9978
8.4766
4.016
9.0538
5.0225
2.9341
6.1976
6.9796
7.3763
2.3329
1.5984
2.0772
11.4592
10.3135
12.938
13.1046
3.6743
1.8801
0.8801
-2.7762
-3.8523
3.6221
0.0754
2.041
0.816
1.6849
1.3801
0.8801
0.3801
2.2713
2.6364
-0.8751
1.8801
-0.1199
1.8629
3.266
-1.6194
1.3801
0.3801
2.4493
3.8523
3.444
-2.57
-1.4132
-3.3142
-2.1575
-3.108
2.6274
-3.7267
2.2191
-3.6461
2.8054
1.2244
2.3971
1.4024
2.827
3.2264
2.4459
-1.363
-0.5831
2.5001
-0.7399
1.2462
0.0701
4.469
3.8076
-0.8239
1.4243
-3.9036
-2.0296
-3.9193
-4.316
-3.5341
-3.0394
-3.5183
-4.2528
3.4222
0.8608
2.7607
1.1493
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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
879
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
1
Count
Rotatable Bond
5
E_NROTBONDS
3.384
Cactvs
xemistry.com
2011.09.13
7
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.384
Cactvs
xemistry.com
2011.09.13
00000371E07B38000600000000000000000000000001600000003C60C100000000005801D400001E02100000000E0EC19A263EC693C81400A8023577540082882035272008D8213E6ED80C27FAC5F79B8431A867D615C8E9C79CF9EE9FA0004068000B0000400080D000160000000000000000
IUPAC Name
Allowed
1
2.0.2
LexiChem
openeye.com
2011.09.13
N-[4-chloro-3-[5-chloro-1-[(2,4-dimethoxyphenyl)methyl]-3-methyl-2-oxo-indolin-3-yl]phenyl]pyridine-3-carboxamide
IUPAC Name
CAS-like Style
1
2.0.2
LexiChem
openeye.com
2011.09.13
N-[4-chloro-3-[5-chloro-1-[(2,4-dimethoxyphenyl)methyl]-3-methyl-2-oxo-3-indolyl]phenyl]-3-pyridinecarboxamide
IUPAC Name
Preferred
1
2.0.2
LexiChem
openeye.com
2011.09.13
N-[4-chloro-3-[5-chloro-1-[(2,4-dimethoxyphenyl)methyl]-3-methyl-2-oxoindol-3-yl]phenyl]pyridine-3-carboxamide
IUPAC Name
Systematic
1
2.0.2
LexiChem
openeye.com
2011.09.13
N-[4-chloranyl-3-[5-chloranyl-1-[(2,4-dimethoxyphenyl)methyl]-3-methyl-2-oxidanylidene-indol-3-yl]phenyl]pyridine-3-carboxamide
IUPAC Name
Traditional
1
2.0.2
LexiChem
openeye.com
2011.09.13
N-[4-chloro-3-[5-chloro-1-(2,4-dimethoxybenzyl)-2-keto-3-methyl-indolin-3-yl]phenyl]nicotinamide
InChI
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
InChI=1S/C30H25Cl2N3O4/c1-30(23-14-21(8-10-25(23)32)34-28(36)18-5-4-12-33-16-18)24-13-20(31)7-11-26(24)35(29(30)37)17-19-6-9-22(38-2)15-27(19)39-3/h4-16H,17H2,1-3H3,(H,34,36)
InChIKey
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
SKVJSYMPRSGBHW-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2011.09.13
5.5
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
561.122212
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
C30H25Cl2N3O4
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
562.4432
SMILES
Canonical
1
1.7.4
OEChem
openeye.com
2011.09.13
CC1(C2=C(C=CC(=C2)Cl)N(C1=O)CC3=C(C=C(C=C3)OC)OC)C4=C(C=CC(=C4)NC(=O)C5=CN=CC=C5)Cl
SMILES
Isomeric
1
1.7.4
OEChem
openeye.com
2011.09.13
CC1(C2=C(C=CC(=C2)Cl)N(C1=O)CC3=C(C=C(C=C3)OC)OC)C4=C(C=CC(=C4)NC(=O)C5=CN=CC=C5)Cl
Topological
Polar Surface Area
7
E_TPSA
3.384
Cactvs
xemistry.com
2011.09.13
80.8
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
561.122212
39
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