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6.0066
7.6995
2.866
2
5.2923
5.4641
4.6244
6.2708
4.9816
4.9351
6.5814
5.6494
4.2672
7.5599
5.3388
7.8706
4.5779
6.4103
6.9939
5.4641
6.4103
6.721
5.696
6.0531
7.9939
4.5981
4.5981
6.3638
3.732
3.732
4.7175
5.0746
8.4939
8.4939
4.4068
2.866
9.4939
9.4939
9.9939
2
2
6.2913
6.8846
4.0775
4.2419
4.4347
4.599
5.482
5.3176
6.5609
5.9676
6.1964
6.032
3.7203
7.5805
8.1738
3.8847
4.7918
4.9562
8.4599
8.0632
7.2813
5.1672
4.7705
3.9886
6.6029
4.5981
4.5981
6.9705
3.1951
4.3034
4.882
8.1839
8.1839
3.8001
9.8039
9.8039
10.6139
1.788
1.3894
1.38
2
2.62
0.9328
-2.2506
-6.2121
-4.7121
4.3224
-3.7121
5.0668
4.5287
3.3719
6.0173
5.4792
2.6276
6.7616
5.6854
1.6771
6.6359
7.7121
-3.4074
-4.2121
-4.7121
-5.0168
-2.4568
-0.0177
-1.7125
-4.2121
-3.2121
-5.2121
-0.762
-4.7121
-3.7121
-0.2239
-1.9188
-5.0781
-3.3461
-1.1745
-5.2121
-5.0781
-3.3461
-4.2121
-6.7121
-7.7121
3.909
4.4413
5.3588
4.5788
3.664
2.884
5.7252
6.5052
6.0988
5.5665
2.3356
3.1155
7.0536
5.0658
5.5981
6.2737
1.9691
1.1892
6.4433
7.2252
6.8285
7.5195
8.3014
7.9047
-5.6062
-2.5921
-5.8321
-0.6342
-3.4021
0.2375
-2.5081
-5.615
-2.8091
-1.3023
-5.615
-2.8091
-4.2121
-6.1295
-6.8198
-7.7121
-8.3321
-7.7121
8
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0
Compound
Canonicalized
5
2010.07.16
1
Compound Complexity
7
E_COMPLEXITY
3.384
Cactvs
xemistry.com
2011.09.13
776
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
17
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.384
Cactvs
xemistry.com
2011.09.13
00000371F07F38000000000000000000000000000001600000003C608000000000005801F400001E00000000000C0CE19E063ECEB30C1C00A803B4F74C0082882037222008D821BE6CD80C26F2C4B5BB863928E6C011C8E987BED9F39E80000100000000000000020000000000000000000000
IUPAC Name
Allowed
1
2.0.2
LexiChem
openeye.com
2011.09.13
ethyl 3-[3-[3-(dibutylamino)propoxy]benzoyl]-2-phenyl-indolizine-7-carboxylate
IUPAC Name
CAS-like Style
1
2.0.2
LexiChem
openeye.com
2011.09.13
3-[[3-[3-(dibutylamino)propoxy]phenyl]-oxomethyl]-2-phenyl-7-indolizinecarboxylic acid ethyl ester
IUPAC Name
Preferred
1
2.0.2
LexiChem
openeye.com
2011.09.13
ethyl 3-[3-[3-(dibutylamino)propoxy]benzoyl]-2-phenylindolizine-7-carboxylate
IUPAC Name
Systematic
1
2.0.2
LexiChem
openeye.com
2011.09.13
ethyl 3-[3-[3-(dibutylamino)propoxy]phenyl]carbonyl-2-phenyl-indolizine-7-carboxylate
IUPAC Name
Traditional
1
2.0.2
LexiChem
openeye.com
2011.09.13
3-[3-[3-(dibutylamino)propoxy]benzoyl]-2-phenyl-indolizine-7-carboxylic acid ethyl ester
InChI
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
InChI=1S/C35H42N2O4/c1-4-7-19-36(20-8-5-2)21-13-23-41-31-17-12-16-28(25-31)34(38)33-32(27-14-10-9-11-15-27)26-30-24-29(18-22-37(30)33)35(39)40-6-3/h9-12,14-18,22,24-26H,4-8,13,19-21,23H2,1-3H3
InChIKey
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
QJKMUHVAZGAJLH-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2011.09.13
8.9
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
554.314458
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
C35H42N2O4
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
554.71898
SMILES
Canonical
1
1.7.4
OEChem
openeye.com
2011.09.13
CCCCN(CCCC)CCCOC1=CC=CC(=C1)C(=O)C2=C(C=C3N2C=CC(=C3)C(=O)OCC)C4=CC=CC=C4
SMILES
Isomeric
1
1.7.4
OEChem
openeye.com
2011.09.13
CCCCN(CCCC)CCCOC1=CC=CC(=C1)C(=O)C2=C(C=C3N2C=CC(=C3)C(=O)OCC)C4=CC=CC=C4
Topological
Polar Surface Area
7
E_TPSA
3.384
Cactvs
xemistry.com
2011.09.13
60.2
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
554.314458
41
0
0
0
0
0
0
0
1
1