60192919
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6.3301
8.0102
2
6.9939
3.732
2.866
6.4103
5.4641
5.4641
6.4103
6.721
4.5981
4.5981
7.6995
3.732
4.5981
2.866
5.4641
3.732
5.4641
3.732
4.5981
2
2
7.0228
6.1593
6.9477
7.6139
6.7004
6.1072
4.5981
7.7201
8.3133
6.001
3.1951
8.6168
3.403
3.1951
4.5981
1.788
1.3894
1.38
2
2.62
3.75
2.662
-0.75
-0.25
0.25
-2.25
0.5547
0.25
-0.75
-1.0547
1.5052
0.75
-1.25
1.7115
-0.75
1.75
-1.25
2.25
2.25
3.25
3.25
3.75
-2.75
-3.75
0.6509
-1.6216
-1.364
-0.25
2.1249
1.5926
-1.87
1.0918
1.6241
1.94
1.94
2.7898
-2.56
3.56
4.37
-2.1674
-2.8577
-3.75
-4.37
-3.75
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0
Compound
Canonicalized
5
2012.05.21
1
Compound Complexity
7
E_COMPLEXITY
3.408
Cactvs
xemistry.com
2012.11.26
437
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.408
Cactvs
xemistry.com
2012.11.26
4
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.408
Cactvs
xemistry.com
2012.11.26
3
Count
Rotatable Bond
5
E_NROTBONDS
3.408
Cactvs
xemistry.com
2012.11.26
5
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.408
Cactvs
xemistry.com
2012.11.26
00000371E07B30000010000000000000000000000001600000003C400000000000005801C000001E0050080001AC28E19E06328092C81200A803257254008280202702240898A1B864F80870F2C0D5B1946108669600C8CB9798D9F38E80000010000000000000002000000000000000000000
IUPAC Name
Allowed
1
2.2.0
LexiChem
openeye.com
2012.11.26
(3S)-4-(3-bromophenyl)-N-ethyl-3-(2-hydroxyethyl)-2,3-dihydro-1H-pyrrolo[3,4-c]pyridine-6-carboxamide
IUPAC Name
CAS-like Style
1
2.2.0
LexiChem
openeye.com
2012.11.26
(3S)-4-(3-bromophenyl)-N-ethyl-3-(2-hydroxyethyl)-2,3-dihydro-1H-pyrrolo[3,4-c]pyridine-6-carboxamide
IUPAC Name
Preferred
1
2.2.0
LexiChem
openeye.com
2012.11.26
(3S)-4-(3-bromophenyl)-N-ethyl-3-(2-hydroxyethyl)-2,3-dihydro-1H-pyrrolo[3,4-c]pyridine-6-carboxamide
IUPAC Name
Systematic
1
2.2.0
LexiChem
openeye.com
2012.11.26
(3S)-4-(3-bromophenyl)-N-ethyl-3-(2-hydroxyethyl)-2,3-dihydro-1H-pyrrolo[3,4-c]pyridine-6-carboxamide
IUPAC Name
Traditional
1
2.2.0
LexiChem
openeye.com
2012.11.26
(3S)-4-(3-bromophenyl)-N-ethyl-3-(2-hydroxyethyl)-2,3-dihydro-1H-pyrrolo[3,4-c]pyridine-6-carboxamide
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
InChI=1S/C18H20BrN3O2/c1-2-20-18(24)15-9-12-10-21-14(6-7-23)16(12)17(22-15)11-4-3-5-13(19)8-11/h3-5,8-9,14,21,23H,2,6-7,10H2,1H3,(H,20,24)/t14-/m0/s1
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
UMBDHWLSPKCZLF-AWEZNQCLSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.11.26
1.8
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
389.073889
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
C18H20BrN3O2
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
390.2743
SMILES
Canonical
1
1.9.0
OEChem
openeye.com
2012.11.26
CCNC(=O)C1=NC(=C2C(NCC2=C1)CCO)C3=CC(=CC=C3)Br
SMILES
Isomeric
1
1.9.0
OEChem
openeye.com
2012.11.26
CCNC(=O)C1=NC(=C2[C@@H](NCC2=C1)CCO)C3=CC(=CC=C3)Br
Topological
Polar Surface Area
7
E_TPSA
3.408
Cactvs
xemistry.com
2012.11.26
74.2
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
389.073889
24
1
1
0
0
0
0
0
1
2