Back to Search
Molecule
N-[(1,2-Dihydro-4-Methoxy-6-Methyl-2-Oxo-3-Pyridinyl)Methyl]-1-[1-[1-(Ethylsulfonyl)-4-Piperidinyl]Ethyl]-2-Methyl-1H-Indole-3-Carboxamide
CAS: 1450655-76-1 · C27H36N4O5S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 1450655-76-1
- Molecular Formula
- C27H36N4O5S
- Molecular Mass
- 528.68 g/mol
Identifiers
CAS Registry Number
1450655-76-1
SMILES
CCS(=O)(=O)N1CCC(C(C)n2c(C)c(C(O)=NCc3c(OC)cc(C)nc3O)c3ccccc32)CC1
InChI Key
LHGUZCKPFXXVPV-UHFFFAOYSA-N
InChI
InChI=1S/C27H36N4O5S/c1-6-37(34,35)30-13-11-20(12-14-30)18(3)31-19(4)25(21-9-7-8-10-23(21)31)27(33)28-16-22-24(36-5)15-17(2)29-26(22)32/h7-10,15,18,20H,6,11-14,16H2,1-5H3,(H,28,33)(H,29,32)
Names and Synonyms
- N-[(1,2-Dihydro-4-Methoxy-6-Methyl-2-Oxo-3-Pyridinyl)Methyl]-1-[1-[1-(Ethylsulfonyl)-4-Piperidinyl]Ethyl]-2-Methyl-1H-Indole-3-Carboxamide Systematic Name
- 1H-Indole-3-carboxamide, N-[(1,2-dihydro-4-methoxy-6-methyl-2-oxo-3-pyridinyl)methyl]-1-[1-[1-(ethylsulfonyl)-4-piperidinyl]ethyl]-2-methyl- Synonym
- N-[(1,2-Dihydro-4-methoxy-6-methyl-2-oxo-3-pyridinyl)methyl]-1-[1-[1-(ethylsulfonyl)-4-piperidinyl]ethyl]-2-methyl-1H-indole-3-carboxamide Synonym
- 1-(1-(1-(Ethylsulfonyl)piperidin-4-yl)ethyl)-N-((4-methoxy-6-methyl-2-oxo-1,2-dihydropyridin-3-yl)methyl)-2-methyl-1H-indole-3-carboxamide Synonym
- CPI 169 Synonym
- 1-[1-(1-Ethylsulfonylpiperidin-4-yl)ethyl]-N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methylindole-3-carboxamide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 528.68 g/mol | CAS Common Chemistry |
| 528.6750000000002 g/mol | RDKit | |
| 528.675 g/mol | RDKit | |
| 529.676 g/mol | chempirical lib | |
| Canonical SMILES | O=C1NC(=CC(OC)=C1CNC(=O)C=2C=3C=CC=CC3N(C2C)C(C)C4CCN(CC4)S(=O)(=O)CC)C | CAS Common Chemistry |
| InChI | InChI=1S/C27H36N4O5S/c1-6-37(34,35)30-13-11-20(12-14-30)18(3)31-19(4)25(21-9-7-8-10-23(21)31)27(33)28-16-22-24(36-5)15-17(2)29-26(22)32/h7-10,15,18,20H,6,11-14,16H2,1-5H3,(H,28,33)(H,29,32) | CAS Common Chemistry |
| InChI Key | InChIKey=LHGUZCKPFXXVPV-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | N-[(1,2-Dihydro-4-methoxy-6-methyl-2-oxo-3-pyridinyl)methyl]-1-[1-[1-(ethylsulfonyl)-4-piperidinyl]ethyl]-2-methyl-1H-indole-3-carboxamide | CAS Common Chemistry |
| Heavy Atom Count | 37 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| 6 | RDKit | |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 117.25000000000001 Ų | RDKit |
| 117.25 Ų | RDKit | |
| LogP | 4.4948400000000035 | RDKit |
| 4.4948 | RDKit | |
| Molar Refractivity | 145.20439999999985 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4815 | RDKit |
| 0.52 | chempirical lib | |
| Exact Mass | 528.240641252 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Convert
Quick conversion
MW = 528.68 g/mol. Edit any field — others recompute live.
