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

• ChemBase ID: 312811
• Molecular Formular: C28H32N2O7
• Molecular Mass: 508.56288
• Monoisotopic Mass: 508.22095137
• SMILES: [nH]1c(=O)ccc2c(ccc(c12)O)[C@H](CNC1Cc2c(C1)cc(c(c2)CC)CC)O.C(=C\C(=O)O)\C(=O)O
• Canonical SMILES: OC(=O)/C=C\C(=O)O.CCc1cc2CC(Cc2cc1CC)NC[C@@H](c1ccc(c2c1ccc(=O)[nH]2)O)O
• InChI: InChI=1S/C24H28N2O3.C4H4O4/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;5-3(6)1-2-4(7)8/h5-10,18,22,25,27-28H,3-4,11-13H2,1-2H3,(H,26,29);1-2H,(H,5,6)(H,7,8)/b;2-1-/t22-;/m0./s1
• InChIKey: IREJFXIHXRZFER-PCBAQXHCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2Z)-but-2-enedioic acid; 5-[(1R)-2-[(5,6-diethyl-2,3-dihydro-1H-inden-2-yl)amino]-1-hydroxyethyl]-8-hydroxy-1,2-dihydroquinolin-2-one
• IUPAC Traditional name: indacaterol; maleic acid
• Synonyms: Indacaterol Maleate

Database IDs

• CAS Number: 753498-25-8

CALCULATED PROPERTIES

• Acid pKa: 8.510886
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): 1.1095834
• LogD (pH = 7.4): 2.3173404
• Log P: 3.263326
• Molar Refractivity: 118.1024 cm^3
• Polarizability: 44.02345 Å^3
• Polar Surface Area: 81.59 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Pharmacology Properties

• Target: Adrenergic Receptor

Product Information

• Salt Data: Maleate