3546840
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5.6499
9.2067
7.5604
5.6964
8.2282
8.3212
4.7502
6.28
4.7502
5.6964
6.0071
5.3392
2.9785
3.8842
7.28
3.8842
6.0071
3.6464
3.2892
3.0181
3.0181
2
4.982
4.6249
3.3357
6.9856
5.2927
4.0035
2.6213
7.2962
8.2747
6.6284
7.6534
8.5854
6.939
7.9176
6.3896
6.554
4.9567
4.7923
2.5644
3.8842
7.28
7.9
7.28
3.8842
5.593
3.6717
3.8361
2.4812
2.4812
2.1279
1.3933
1.8721
4.8175
2.729
5.8994
3.8109
2.1599
2.2073
3.0828
8.6888
6.0217
9.1921
6.525
-2.643
6.7769
7.315
0.0024
6.5707
1.28
0.3071
0.8071
1.3071
1.6119
-0.9481
-1.6924
-5.6202
-0.1929
0.8071
1.8071
2.5624
-4.8758
-6.5707
0.3071
1.3071
-5.4139
-3.3872
-5.0821
-3.9253
2.7686
-4.3378
-3.181
-7.315
3.7191
3.9253
4.4634
2.0243
4.8758
5.4139
5.6202
-1.436
-0.6561
-1.2045
-1.9844
-6.0816
-0.8129
0.1871
0.8071
1.4271
2.4271
3.0238
-7.0586
-6.2787
-0.0029
1.6171
-4.8073
-5.2861
-6.0206
-5.6714
-3.7975
-4.4656
-2.5917
-6.9009
-7.7764
-7.729
3.4639
4.3356
5.0037
5.8754
8
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14
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0
Compound
Canonicalized
5
2011.04.04
1
Compound Complexity
7
E_COMPLEXITY
3.384
Cactvs
xemistry.com
2011.09.13
798
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.384
Cactvs
xemistry.com
2011.09.13
4
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
8
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.384
Cactvs
xemistry.com
2011.09.13
00000371E07B30000000000000000000000000000001600000003060C000000000005801F400001E00040000000D0CE19E0632C6F31C5400B10724624700A2882021222028D8203E6C9A0EA6E2C4B19B873828E4C011D8E80F90C0F00EA8000000000200005000000000040000000000000000
IUPAC Name
Allowed
1
2.0.2
LexiChem
openeye.com
2011.09.13
3-[2-methyl-1-[2-(4-sec-butylphenoxy)ethyl]indol-3-yl]-2-(4-nitrophenyl)prop-2-enenitrile
IUPAC Name
CAS-like Style
1
2.0.2
LexiChem
openeye.com
2011.09.13
3-[1-[2-(4-butan-2-ylphenoxy)ethyl]-2-methyl-3-indolyl]-2-(4-nitrophenyl)-2-propenenitrile
IUPAC Name
Preferred
1
2.0.2
LexiChem
openeye.com
2011.09.13
3-[1-[2-(4-butan-2-ylphenoxy)ethyl]-2-methylindol-3-yl]-2-(4-nitrophenyl)prop-2-enenitrile
IUPAC Name
Systematic
1
2.0.2
LexiChem
openeye.com
2011.09.13
3-[1-[2-(4-butan-2-ylphenoxy)ethyl]-2-methyl-indol-3-yl]-2-(4-nitrophenyl)prop-2-enenitrile
IUPAC Name
Traditional
1
2.0.2
LexiChem
openeye.com
2011.09.13
3-[2-methyl-1-[2-(4-sec-butylphenoxy)ethyl]indol-3-yl]-2-(4-nitrophenyl)acrylonitrile
InChI
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
InChI=1S/C30H29N3O3/c1-4-21(2)23-11-15-27(16-12-23)36-18-17-32-22(3)29(28-7-5-6-8-30(28)32)19-25(20-31)24-9-13-26(14-10-24)33(34)35/h5-16,19,21H,4,17-18H2,1-3H3
InChIKey
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
OBVFCKHQJNOWAT-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2011.09.13
7.3
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
479.220892
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
C30H29N3O3
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
479.56956
SMILES
Canonical
1
1.7.4
OEChem
openeye.com
2011.09.13
CCC(C)C1=CC=C(C=C1)OCCN2C(=C(C3=CC=CC=C32)C=C(C#N)C4=CC=C(C=C4)[N+](=O)[O-])C
SMILES
Isomeric
1
1.7.4
OEChem
openeye.com
2011.09.13
CCC(C)C1=CC=C(C=C1)OCCN2C(=C(C3=CC=CC=C32)C=C(C#N)C4=CC=C(C=C4)[N+](=O)[O-])C
Topological
Polar Surface Area
7
E_TPSA
3.384
Cactvs
xemistry.com
2011.09.13
83.8
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
479.220892
36
1
0
1
1
0
1
0
1
1