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Inke Indacaterol Acetate

Synopsis

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Chemistry

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Also known as: 1000160-96-2, Ryi4401dtm, Indacaterol acetate (jan), Indacaterol acetate [jan], Acetic acid;5-[(1r)-2-[(5,6-diethyl-2,3-dihydro-1h-inden-2-yl)amino]-1-hydroxyethyl]-8-hydroxy-1h-quinolin-2-one, Unii-ryi4401dtm

Molecular Formula

C₂₆H₃₂N₂O₅

Molecular Weight

452.5 g/mol

InChI Key

HZHXFIDENGBQFQ-FTBISJDPSA-N

FDA UNII

RYI4401DTM

1 2D Structure

Indacaterol Acetate

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

acetic acid;5-[(1R)-2-[(5,6-diethyl-2,3-dihydro-1H-inden-2-yl)amino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one

2.1.2 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

2.1.3 InChI Key

HZHXFIDENGBQFQ-FTBISJDPSA-N

2.1.4 Canonical SMILES

CCC1=C(C=C2CC(CC2=C1)NCC(C3=C4C=CC(=O)NC4=C(C=C3)O)O)CC.CC(=O)O

2.1.5 Isomeric SMILES

CCC1=C(C=C2CC(CC2=C1)NC[C@@H](C3=C4C=CC(=O)NC4=C(C=C3)O)O)CC.CC(=O)O

2.2 Other Identifiers

2.2.1 UNII

RYI4401DTM

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 1000160-96-2

2. Ryi4401dtm

3. Indacaterol Acetate (jan)

4. Indacaterol Acetate [jan]

5. Acetic Acid;5-[(1r)-2-[(5,6-diethyl-2,3-dihydro-1h-inden-2-yl)amino]-1-hydroxyethyl]-8-hydroxy-1h-quinolin-2-one

6. Unii-ryi4401dtm

7. Indacaterol Acetic

8. Schembl362019

9. Chembl4297657

10. Dtxsid70142865

11. Ex-a6068

12. Indacaterol Acetate [who-dd]

13. D11009

14. Q27288350

15. (r)-5-[2-(5,6-diethyl-indan-2-ylamino)-1-hydroxyethyl]-8-hydroxy-1h-quinolin-2-one Acetate

2.4 Create Date

2008-02-26

3 Chemical and Physical Properties

Molecular Formula	C₂₆H₃₂N₂O₅
Molecular Weight	452.5 g/mol
Hydrogen Bond Donor Count	5
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	6
Exact Mass	452.23112213 g/mol
Monoisotopic Mass	452.23112213 g/mol
Topological Polar Surface Area	119 Å²
Heavy Atom Count	33
Formal Charge	0
Complexity	620
Isotope Atom Count	0
Defined Atom Stereocenter Count	1
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	2