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Indacaterol
CAS: 312753-06-3 | C24H28N2O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
312753-06-3
Molecular Formula:
C24H28N2O3
Molecular Mass:
392.50 g/mol
Names and Synonyms:
Indacaterol
2(1H)-Quinolinone, 5-[(1R)-2-[(5,6-diethyl-2,3-dihydro-1H-inden-2-yl)amino]-1-hydroxyethyl]-8-hydroxy-
5-[(1R)-2-[(5,6-Diethyl-2,3-dihydro-1H-inden-2-yl)amino]-1-hydroxyethyl]-8-hydroxy-2(1H)-quinolinone
Indacaterol
QAB 149
Identifiers:
SMILES:
CCc1cc2c(cc1CC)CC(NC[C@H](O)c1ccc(O)c3nc(O)ccc13)C2
InChI:
InChI=1S/C24H28N2O3/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/h5-10,18,22,25,27-28H,3-4,11-13H2,1-2H3,(H,26,29)/t22-/m0/s1
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 392.50 g/mol | CAS Common Chemistry |
| 392.49900000000014 g/mol | RDKit | |
| 392.20999275599996 g/mol | RDKit | |
| Canonical SMILES | O=C1C=CC=2C(=CC=C(O)C2N1)C(O)CNC3CC4=CC(=C(C=C4C3)CC)CC | CAS Common Chemistry |
| InChI | InChI=1S/C24H28N2O3/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/h5-10,18,22,25,27-28H,3-4,11-13H2,1-2H3,(H,26,29)/t22-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=QZZUEBNBZAPZLX-QFIPXVFZSA-N | CAS Common Chemistry |
| Name | Indacaterol | CAS Common Chemistry |
| Heavy Atom Count | 29 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 85.61 Ų | RDKit |
| LogP | 3.561200000000003 | RDKit |
| Molar Refractivity | 114.42910000000003 | RDKit |
