4803065
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12.1026
4.9889
5.9394
4.0384
7.8779
8.2351
8.4993
4.6783
10.1456
5.2619
4.6783
3.732
3.732
2.866
2.866
5.2996
2
2
6.2781
4.6318
6.5888
4.9424
5.9209
7.5673
8.8564
9.1671
10.4563
11.4348
9.7884
11.7454
10.0991
11.0776
5.7227
5.7227
4.4272
5.2156
2.866
2.866
1.4631
1.4631
6.6922
4.0251
4.5284
6.1135
8.877
9.4702
10.5597
9.1817
12.3521
9.685
11.2702
2.6778
-2.3616
-2.6723
-2.051
0.9024
-0.7925
2.8034
-3.3122
2.2653
-4.1169
-4.9216
-3.6169
-4.6169
-3.1169
-5.1169
-1.4111
-3.6169
-4.6169
-1.2049
-0.6668
-0.2544
0.2837
0.4899
-0.0482
1.1086
2.0591
3.2158
3.4221
3.9602
4.3726
4.9107
5.1169
-4.5316
-3.7022
-5.4885
-5.2308
-2.4969
-5.7369
-3.3069
-4.9269
-1.6664
-0.7947
0.7452
1.0792
0.4889
1.0212
1.8039
3.8323
4.5004
5.3721
5.7062
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
786
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.384
Cactvs
xemistry.com
2011.09.13
6
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.384
Cactvs
xemistry.com
2011.09.13
1
Count
Rotatable Bond
5
E_NROTBONDS
3.384
Cactvs
xemistry.com
2011.09.13
7
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.384
Cactvs
xemistry.com
2011.09.13
00000371E07B38004400000000000000000000000001600000003060C0000000000058015000001E06104000000C0AE1D82630C982C00402880225D25872C20010250700088819486EC80A2632C1B79DC7310864D401D8E98798C8A08E00000080000200100000010000040020000000000000
IUPAC Name
Allowed
1
2.0.2
LexiChem
openeye.com
2011.09.13
[2-(2-chloroanilino)-2-oxo-ethyl] 3-indolin-1-ylsulfonylbenzoate
IUPAC Name
CAS-like Style
1
2.0.2
LexiChem
openeye.com
2011.09.13
3-(2,3-dihydroindol-1-ylsulfonyl)benzoic acid [2-(2-chloroanilino)-2-oxoethyl] ester
IUPAC Name
Preferred
1
2.0.2
LexiChem
openeye.com
2011.09.13
[2-(2-chloroanilino)-2-oxoethyl] 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate
IUPAC Name
Systematic
1
2.0.2
LexiChem
openeye.com
2011.09.13
[2-[(2-chlorophenyl)amino]-2-oxidanylidene-ethyl] 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate
IUPAC Name
Traditional
1
2.0.2
LexiChem
openeye.com
2011.09.13
3-indolin-1-ylsulfonylbenzoic acid [2-(2-chloroanilino)-2-keto-ethyl] ester
InChI
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
InChI=1S/C23H19ClN2O5S/c24-19-9-2-3-10-20(19)25-22(27)15-31-23(28)17-7-5-8-18(14-17)32(29,30)26-13-12-16-6-1-4-11-21(16)26/h1-11,14H,12-13,15H2,(H,25,27)
InChIKey
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
USLZXGFTJBHQPG-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2011.09.13
4
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
470.07032
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
C23H19ClN2O5S
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
470.92536
SMILES
Canonical
1
1.7.4
OEChem
openeye.com
2011.09.13
C1CN(C2=CC=CC=C21)S(=O)(=O)C3=CC=CC(=C3)C(=O)OCC(=O)NC4=CC=CC=C4Cl
SMILES
Isomeric
1
1.7.4
OEChem
openeye.com
2011.09.13
C1CN(C2=CC=CC=C21)S(=O)(=O)C3=CC=CC(=C3)C(=O)OCC(=O)NC4=CC=CC=C4Cl
Topological
Polar Surface Area
7
E_TPSA
3.384
Cactvs
xemistry.com
2011.09.13
101
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
470.07032
32
0
0
0
0
0
0
0
1
3