13457797
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5.3392
8.9891
4.6249
6.7537
5.2927
4.9355
3.6464
4.982
8.2835
7.6999
7.6999
6.7537
4.2677
2.9785
5.6499
9.2835
8.0106
5.8877
5.8877
8.0106
2
4.5783
7.3428
5.0217
5.0217
6.0071
9.7835
9.7835
7.6534
6.3642
6.9856
5.6964
10.7835
10.7835
11.2835
5.8396
5.6752
5.4824
5.3181
3.12
3.8776
4.4351
4.5995
3.7208
3.8851
3.5049
2.7473
6.1968
6.0324
5.8877
5.8877
7.4213
8.2032
8.5999
1.8721
1.3933
2.1279
5.1677
4.771
3.989
4.4847
4.4847
9.4735
9.4735
8.2601
6.1716
7.1782
5.0897
11.0935
11.0935
11.9035
0.2264
-2.5446
3.616
-4.0061
2.8717
4.5665
3.4098
1.9212
-4.5061
-3.7014
-5.3108
-5.0061
5.3108
4.1541
1.1769
-4.5061
-2.7508
-3.5061
-5.5061
-6.2614
3.9479
6.2614
-2.0065
-4.0061
-5.0061
-0.5179
-5.3721
-3.6401
-1.056
-2.2128
-0.3117
-1.4685
-5.3721
-3.6401
-4.5061
2.5797
3.3596
4.2745
5.0544
3.0822
2.8345
2.2132
1.4333
5.6028
4.8229
4.4817
4.7293
0.8849
1.6648
-2.8861
-6.1261
-6.454
-6.8507
-6.0687
4.5545
3.82
3.3412
6.0687
6.8507
6.454
-3.6961
-5.3161
-5.9091
-3.1031
-0.9282
-2.8021
0.2776
-1.5963
-5.9091
-3.1031
-4.5061
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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
620
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
0
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
00000371F07B30000000000000000000000000000001600000003C608000000000005801F400001E00000000000C0CE19E063EC6B30C1C00A803B477440082882037222008D821BE6CD80C26F2C4B5BB863928E6C011C8E98798CDE0DEA0000000000000004000000000000000000000000000
IUPAC Name
Allowed
1
2.0.2
LexiChem
openeye.com
2011.09.13
[4-[3-(dipropylamino)propoxy]phenyl]-(1-methyl-2-phenyl-indolizin-3-yl)methanone
IUPAC Name
CAS-like Style
1
2.0.2
LexiChem
openeye.com
2011.09.13
[4-[3-(dipropylamino)propoxy]phenyl]-(1-methyl-2-phenyl-3-indolizinyl)methanone
IUPAC Name
Preferred
1
2.0.2
LexiChem
openeye.com
2011.09.13
[4-[3-(dipropylamino)propoxy]phenyl]-(1-methyl-2-phenylindolizin-3-yl)methanone
IUPAC Name
Systematic
1
2.0.2
LexiChem
openeye.com
2011.09.13
[4-[3-(dipropylamino)propoxy]phenyl]-(1-methyl-2-phenyl-indolizin-3-yl)methanone
IUPAC Name
Traditional
1
2.0.2
LexiChem
openeye.com
2011.09.13
[4-[3-(dipropylamino)propoxy]phenyl]-(1-methyl-2-phenyl-indolizin-3-yl)methanone
InChI
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
InChI=1S/C31H36N2O2/c1-4-19-32(20-5-2)21-11-23-35-27-17-15-26(16-18-27)31(34)30-29(25-12-7-6-8-13-25)24(3)28-14-9-10-22-33(28)30/h6-10,12-18,22H,4-5,11,19-21,23H2,1-3H3
InChIKey
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
SPAGYVYUOGRPRH-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2011.09.13
8.3
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
468.277678
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
C31H36N2O2
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
468.62974
SMILES
Canonical
1
1.7.4
OEChem
openeye.com
2011.09.13
CCCN(CCC)CCCOC1=CC=C(C=C1)C(=O)C2=C(C(=C3N2C=CC=C3)C)C4=CC=CC=C4
SMILES
Isomeric
1
1.7.4
OEChem
openeye.com
2011.09.13
CCCN(CCC)CCCOC1=CC=C(C=C1)C(=O)C2=C(C(=C3N2C=CC=C3)C)C4=CC=CC=C4
Topological
Polar Surface Area
7
E_TPSA
3.384
Cactvs
xemistry.com
2011.09.13
34
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
468.277678
35
0
0
0
0
0
0
0
1
1