Indacaterol acetate

CAS Number: 1000160-96-2
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CCc1cc(CC(C2)NC[C@@H](c(cc3)c(C=CC(N4)=O)c4c3O)O)c2cc1CC.CC(O)=O
Molecule Information
Mutagenic: none Tumorigenic: none Irritant: none
Formula
C24H28N2O3.C2H4O2
Molecular Weight
392.497
Drug-likeness
1.9926
CAS
1000160-96-2
InChI key
HZHXFIDENGBQFQ-FTBISJDPSA-N
SMILES
CCc1cc(CC(C2)NC[C@@H](c(cc3)c(C=CC(N4)=O)c4c3O)O)c2cc1CC.CC(O)=O
ChemrytIQ

CAS Information Snapshot

1 database item
Mutagenic
none
Tumorigenic
none
Handling Watch
Irritant: none | Reproductive effective: none
PropertyValue
CAS Number 1000160-96-2
Molecule Name Indacaterol acetate
Molecular Formula C24H28N2O3.C2H4O2
SMILES CCc1cc(CC(C2)NC[C@@H](c(cc3)c(C=CC(N4)=O)c4c3O)O)c2cc1CC.CC(O)=O
InChI InChI=1S/C24H28N2O3.C2H4O2/c1-3-14-9-16-11-18(12-17(16)10-15(14)4-2)25-13-22(28)19-5-7-21(27)24-20(19)6-8-23(29)26-24;1-2(3)4/h5-10,18,22,25,27-28H,3-4,11-13H2,1-2H3,(H,26,29);1H3,(H,3,4)/t22-;/m0./s1
InChI Key HZHXFIDENGBQFQ-FTBISJDPSA-N
CanonicalSyTyLFy 88f8dc831b37c648
TotalMolweight 452.549
Molecular Weight 392.497
MonoisotopicMass 392.209993
CLogP 2.8149
CLogS -4.424
H Acceptors 5
H Donors 4
TotalSurfaceArea 304.21
Relative PSA 0.20433
PolarSurfaceArea 81.59
Drug-likeness 1.9926
Mutagenic none
Tumorigenic none
Reproductive Effective none
Irritant none
Shape Index 0.55172
Molecula Flexibility 0.32111
Molecular Complexity 0.87805
Fragments 2
Non HAtoms 29
NonCHAtoms 5
Electronegative Atoms 5
StereoCenters 1
Rotatable Bond 6
Rings Closures 4
Small Rings 4
Aromatic Rings 2
Aromatic Atoms 12
Sp3Atoms 12
Symmetricatoms 6
Amides 1
Amines 1
AlkylAmines 1
BasicNitrogens 1
StereoCon this enantiomer

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