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10.6128
4.0066
5.6995
0.866
0
3.2923
3.4641
2.6244
4.2708
2.9816
2.9351
4.5814
3.6494
2.2672
5.5599
3.3388
5.8706
2.5779
4.4103
4.9939
3.4641
4.4103
4.721
3.696
4.0531
5.9939
2.5981
2.5981
4.3638
1.732
1.732
2.7174
3.0746
6.4939
6.4939
2.4068
7.4939
7.4939
0.866
7.9939
2.0775
2.2419
4.2913
4.8846
2.4347
2.599
3.482
3.3176
4.5609
3.9676
4.1964
4.032
5.5805
6.1738
1.7203
1.8847
2.7918
2.9562
6.4599
6.0632
5.2813
3.1672
2.7705
1.9886
4.6029
2.5981
2.5981
4.9705
1.1951
2.3034
2.882
6.1839
6.1839
1.8001
7.8039
7.8039
8.6139
0.3291
11.6128
7.1619
7.4549
4.2715
0.31
1.81
10.8445
2.81
11.5888
11.0508
9.894
12.5394
12.0013
9.1497
13.2837
12.2075
8.1992
13.158
14.2342
3.1147
2.31
1.81
1.5053
4.0652
6.5044
4.8096
2.31
3.31
1.31
5.7601
1.81
2.81
6.2982
4.6033
1.444
3.176
5.3476
1.444
3.176
1.31
2.31
11.8809
11.1009
10.4311
10.9634
10.186
9.4061
12.2473
13.0273
12.6209
12.0886
8.8577
9.6376
11.5878
12.1201
13.5757
12.7958
8.4912
7.7113
12.9654
13.7473
13.3506
14.0416
14.8235
14.4268
0.9159
3.93
0.69
5.8879
3.12
6.7596
4.014
0.907
3.713
5.2198
0.907
3.713
2.31
0
7.1619
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0
Compound
Canonicalized
5
2010.07.16
1
Compound Complexity
7
E_COMPLEXITY
3.408
Cactvs
xemistry.com
2012.11.26
746
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
2
Count
Rotatable Bond
5
E_NROTBONDS
3.408
Cactvs
xemistry.com
2012.11.26
15
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.408
Cactvs
xemistry.com
2012.11.26
00000371F07F38000400000000000000000000000001600000003C608000000000005801F400001E00000800000C0CE19E063ECEB30C1E00A803B4F74C0082882037222008D821BE6CD80C26F2C4B5BB867928E6C011C8F987BED9F39E80000100000000000000020000000000000000000000
IUPAC Name
Allowed
1
2.2.0
LexiChem
openeye.com
2012.11.26
3-[3-[3-(dibutylamino)propoxy]benzoyl]-2-phenyl-indolizine-7-carboxylic acid;hydrochloride
IUPAC Name
CAS-like Style
1
2.2.0
LexiChem
openeye.com
2012.11.26
3-[[3-[3-(dibutylamino)propoxy]phenyl]-oxomethyl]-2-phenyl-7-indolizinecarboxylic acid;hydrochloride
IUPAC Name
Preferred
1
2.2.0
LexiChem
openeye.com
2012.11.26
3-[3-[3-(dibutylamino)propoxy]benzoyl]-2-phenylindolizine-7-carboxylic acid;hydrochloride
IUPAC Name
Systematic
1
2.2.0
LexiChem
openeye.com
2012.11.26
3-[3-[3-(dibutylamino)propoxy]phenyl]carbonyl-2-phenyl-indolizine-7-carboxylic acid;hydrochloride
IUPAC Name
Traditional
1
2.2.0
LexiChem
openeye.com
2012.11.26
3-[3-[3-(dibutylamino)propoxy]benzoyl]-2-phenyl-indolizine-7-carboxylic acid;hydrochloride
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
InChI=1S/C33H38N2O4.ClH/c1-3-5-17-34(18-6-4-2)19-11-21-39-29-15-10-14-26(23-29)32(36)31-30(25-12-8-7-9-13-25)24-28-22-27(33(37)38)16-20-35(28)31;/h7-10,12-16,20,22-24H,3-6,11,17-19,21H2,1-2H3,(H,37,38);1H
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
IHSUCMGPSNKIHA-UHFFFAOYSA-N
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
562.259835
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
C33H39ClN2O4
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
563.12676
SMILES
Canonical
1
1.9.0
OEChem
openeye.com
2012.11.26
CCCCN(CCCC)CCCOC1=CC=CC(=C1)C(=O)C2=C(C=C3N2C=CC(=C3)C(=O)O)C4=CC=CC=C4.Cl
SMILES
Isomeric
1
1.9.0
OEChem
openeye.com
2012.11.26
CCCCN(CCCC)CCCOC1=CC=CC(=C1)C(=O)C2=C(C=C3N2C=CC(=C3)C(=O)O)C4=CC=CC=C4.Cl
Topological
Polar Surface Area
7
E_TPSA
3.408
Cactvs
xemistry.com
2012.11.26
71.2
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
562.259835
40
0
0
0
0
0
0
0
2
1