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7.5673
9.2601
6.8529
6.2781
8.903
4.6783
9.2136
5.9674
10.1921
4.9889
7.9244
4.6783
7.2566
5.6103
3.732
9.5708
10.5028
10.86
3.732
5.2619
5.9209
10.5493
2.866
2.866
11.2171
6.8994
5.2531
2
2
7.2101
5.5637
6.5422
10.9065
12.1957
11.5743
12.8635
12.5528
6.1851
9.193
8.5998
5.988
6.5812
9.7781
4.9684
4.3751
7.3981
8.1557
5.0633
5.2277
11.0921
10.6954
9.9135
10.3985
11.274
11.3214
5.8819
11.0757
10.318
4.8709
2.866
2.866
7.3135
4.6464
1.4631
1.4631
7.8168
5.1497
10.2998
12.3883
11.3817
13.4702
12.9669
6.6465
5.771
5.7236
0.6644
-2.519
4.0541
-0.4923
-0.8242
-4.209
0.1263
-1.4428
0.3326
-1.6491
-1.0304
-2.5996
-0.2861
0.252
-2.9043
-1.5685
1.2831
-0.4117
-3.9043
-3.4043
1.2025
-1.3623
-2.4043
-4.4043
-2.1066
1.4087
1.9468
-2.9043
-3.9043
2.3592
2.8973
3.1035
-3.0571
-1.9004
-3.8014
-2.6446
-3.5952
4.7984
0.746
0.2137
-2.0625
-1.5302
0.794
-1.0294
-1.5617
-1.358
-1.6057
0.544
-0.2359
1.0905
1.8724
1.4757
-0.8258
-0.8732
0.0023
-3.4043
-1.0346
-0.787
-4.7984
-1.7843
-5.0243
0.9473
1.819
-2.5943
-4.2143
2.4871
3.3588
-3.1849
-1.311
-4.3907
-2.5168
-4.0566
5.2124
5.2598
4.3843
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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
730
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.384
Cactvs
xemistry.com
2011.09.13
3
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
12
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.384
Cactvs
xemistry.com
2011.09.13
00000371F07F30000000000000000000000000000001600000003060C000000000005801F400001E00100000000D0CC19E063EC6F3C99400A8033577540082882031222008D9A1BE6C980C66F2C4B5BB94302864D611C8E80798D8C28EA0000000000200004000000000040000000000000000
IUPAC Name
Allowed
1
2.0.2
LexiChem
openeye.com
2011.09.13
N-[2-[2-(1H-indol-3-yl)ethyl-[(4-methoxyphenyl)methyl]amino]-2-oxo-ethyl]-N-isobutyl-2-phenyl-acetamide
IUPAC Name
CAS-like Style
1
2.0.2
LexiChem
openeye.com
2011.09.13
N-[2-[2-(1H-indol-3-yl)ethyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl]-N-(2-methylpropyl)-2-phenylacetamide
IUPAC Name
Preferred
1
2.0.2
LexiChem
openeye.com
2011.09.13
N-[2-[2-(1H-indol-3-yl)ethyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl]-N-(2-methylpropyl)-2-phenylacetamide
IUPAC Name
Systematic
1
2.0.2
LexiChem
openeye.com
2011.09.13
N-[2-[2-(1H-indol-3-yl)ethyl-[(4-methoxyphenyl)methyl]amino]-2-oxidanylidene-ethyl]-N-(2-methylpropyl)-2-phenyl-ethanamide
IUPAC Name
Traditional
1
2.0.2
LexiChem
openeye.com
2011.09.13
N-[2-[2-(1H-indol-3-yl)ethyl-p-anisyl-amino]-2-keto-ethyl]-N-isobutyl-2-phenyl-acetamide
InChI
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
InChI=1S/C32H37N3O3/c1-24(2)21-35(31(36)19-25-9-5-4-6-10-25)23-32(37)34(22-26-13-15-28(38-3)16-14-26)18-17-27-20-33-30-12-8-7-11-29(27)30/h4-16,20,24,33H,17-19,21-23H2,1-3H3
InChIKey
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
JHPGHCXMGUXGST-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2011.09.13
5.7
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
511.283492
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
C32H37N3O3
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
511.65448
SMILES
Canonical
1
1.7.4
OEChem
openeye.com
2011.09.13
CC(C)CN(CC(=O)N(CCC1=CNC2=CC=CC=C21)CC3=CC=C(C=C3)OC)C(=O)CC4=CC=CC=C4
SMILES
Isomeric
1
1.7.4
OEChem
openeye.com
2011.09.13
CC(C)CN(CC(=O)N(CCC1=CNC2=CC=CC=C21)CC3=CC=C(C=C3)OC)C(=O)CC4=CC=CC=C4
Topological
Polar Surface Area
7
E_TPSA
3.384
Cactvs
xemistry.com
2011.09.13
65.6
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
511.283492
38
0
0
0
0
0
0
0
1
1