1548824
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5.4641
10.2976
8.6512
4.5981
9.0084
8.0622
8.0622
9.592
9.0084
9.3191
7.1962
7.1962
10.592
6.3301
6.3301
9.3191
8.6512
10.2976
8.9619
10.6082
9.9404
3.732
4.5981
10.251
10.6082
2.866
2
11.5867
7.1962
7.1962
10.592
11.212
10.592
5.7932
8.0445
10.7116
8.5478
11.2149
4.1306
3.3335
9.6617
10.4437
10.8404
10.5877
9.9944
2.4675
3.2646
2.31
1.4631
1.69
11.7146
12.1934
11.4589
1.7443
2.7058
3.2439
0.2443
-0.0604
0.2443
1.2443
0.7443
1.549
-1.011
1.7443
-0.2557
0.7443
1.2443
0.2443
2.4996
-1.7552
-1.2172
-2.7058
-2.1677
-2.912
1.7443
1.2443
-3.8625
3.6563
1.2443
1.7443
3.8625
2.3643
-0.8757
0.1243
0.7443
1.3643
-0.0657
-1.6274
-0.7557
-3.1672
-2.2956
2.2192
2.2192
-4.0551
-4.4518
-3.6699
4.276
3.7436
0.7694
0.7694
2.2812
2.0543
1.2074
3.2558
3.9904
4.4692
8
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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
543
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
00000371E07A380000000000000000000000000000016000000030600000000000005801F400001E00000000000C0CA19E0232CEF30C1400A80324F24C00828820252220089821366CD80C26FAC4B59B863BA8E6C011C8E947BCFCFFCE88400100000200001080020000040000000000000000
IUPAC Name
Allowed
1
2.0.2
LexiChem
openeye.com
2011.09.13
ethyl 5-butanoyloxy-2-methyl-1-(p-tolyl)indole-3-carboxylate
IUPAC Name
CAS-like Style
1
2.0.2
LexiChem
openeye.com
2011.09.13
2-methyl-1-(4-methylphenyl)-5-(1-oxobutoxy)-3-indolecarboxylic acid ethyl ester
IUPAC Name
Preferred
1
2.0.2
LexiChem
openeye.com
2011.09.13
ethyl 5-butanoyloxy-2-methyl-1-(4-methylphenyl)indole-3-carboxylate
IUPAC Name
Systematic
1
2.0.2
LexiChem
openeye.com
2011.09.13
ethyl 5-butanoyloxy-2-methyl-1-(4-methylphenyl)indole-3-carboxylate
IUPAC Name
Traditional
1
2.0.2
LexiChem
openeye.com
2011.09.13
5-butyryloxy-2-methyl-1-(p-tolyl)indole-3-carboxylic acid ethyl ester
InChI
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
InChI=1S/C23H25NO4/c1-5-7-21(25)28-18-12-13-20-19(14-18)22(23(26)27-6-2)16(4)24(20)17-10-8-15(3)9-11-17/h8-14H,5-7H2,1-4H3
InChIKey
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
COPLVGKRURLWED-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2011.09.13
5.2
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
379.178358
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
C23H25NO4
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
379.4489
SMILES
Canonical
1
1.7.4
OEChem
openeye.com
2011.09.13
CCCC(=O)OC1=CC2=C(C=C1)N(C(=C2C(=O)OCC)C)C3=CC=C(C=C3)C
SMILES
Isomeric
1
1.7.4
OEChem
openeye.com
2011.09.13
CCCC(=O)OC1=CC2=C(C=C1)N(C(=C2C(=O)OCC)C)C3=CC=C(C=C3)C
Topological
Polar Surface Area
7
E_TPSA
3.384
Cactvs
xemistry.com
2011.09.13
57.5
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
379.178358
28
0
0
0
0
0
0
0
1
1