1772497
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7.1279
5.855
5.5443
6.8335
7.1441
5.5443
4.5981
8.1226
4.5981
3.732
6.1279
2.866
3.732
8.4333
2.866
2
6.854
7.4473
7.1236
6.5303
5.4409
8.1432
8.7364
3.732
3.732
9.0226
8.6259
7.844
2.3291
2.31
1.4631
1.69
-1.5344
0.2209
-2.3391
0.4271
1.3776
-0.7296
-1.0344
1.5838
-2.0344
-0.5344
-1.5344
-1.0344
-2.5344
2.5344
-2.0344
-0.5344
-0.1926
0.3398
1.9973
1.465
0.6824
0.9642
1.4965
0.0856
-3.1544
2.3418
3.1237
2.727
-2.3444
0.0026
-0.2244
-1.0713
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0
Compound
Canonicalized
5
2011.04.04
1
Compound Complexity
7
E_COMPLEXITY
3.396
Cactvs
xemistry.com
2012.02.08
439
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.396
Cactvs
xemistry.com
2012.02.08
2
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.396
Cactvs
xemistry.com
2012.02.08
1
Count
Rotatable Bond
5
E_NROTBONDS
3.396
Cactvs
xemistry.com
2012.02.08
4
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.396
Cactvs
xemistry.com
2012.02.08
00000371E0732000000000000000000000000000000100000000200000000000000040000000001E00100000000C08C18004020002C00000A80325725400800000200000080880B800580840000081201400000090008881020000000000000000000000000000000000000000000000000000
IUPAC Name
Allowed
1
2.1.0
LexiChem
openeye.com
2012.02.08
3-(butylamino)-5-methyl-indol-2-one
IUPAC Name
CAS-like Style
1
2.1.0
LexiChem
openeye.com
2012.02.08
3-(butylamino)-5-methyl-2-indolone
IUPAC Name
Preferred
1
2.1.0
LexiChem
openeye.com
2012.02.08
3-(butylamino)-5-methylindol-2-one
IUPAC Name
Systematic
1
2.1.0
LexiChem
openeye.com
2012.02.08
3-(butylamino)-5-methyl-indol-2-one
IUPAC Name
Traditional
1
2.1.0
LexiChem
openeye.com
2012.02.08
3-(butylamino)-5-methyl-indol-2-one
InChI
Standard
1
1.0.4
InChI
nist.gov
2012.02.08
InChI=1S/C13H16N2O/c1-3-4-7-14-12-10-8-9(2)5-6-11(10)15-13(12)16/h5-6,8H,3-4,7H2,1-2H3,(H,14,15,16)
InChIKey
Standard
1
1.0.4
InChI
nist.gov
2012.02.08
NFLSTVOATWLEJQ-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.02.08
2.3
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
216.126263
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
C13H16N2O
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
216.27894
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.02.08
CCCCNC1=C2C=C(C=CC2=NC1=O)C
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.02.08
CCCCNC1=C2C=C(C=CC2=NC1=O)C
Topological
Polar Surface Area
7
E_TPSA
3.396
Cactvs
xemistry.com
2012.02.08
41.5
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
216.126263
16
0
0
0
0
0
0
0
1
11