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Methyl 1,8-Diethyl-1,3,4,9-Tetrahydropyrano[3,4-B]Indole-1-Acetate
CAS: 122188-02-7 | C18H23NO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
122188-02-7
Molecular Formula:
C18H23NO3
Molecular Mass:
301.39 g/mol
Names and Synonyms:
Methyl 1,8-Diethyl-1,3,4,9-Tetrahydropyrano[3,4-B]Indole-1-Acetate
Pyrano[3,4-b]indole-1-acetic acid, 1,8-diethyl-1,3,4,9-tetrahydro-, methyl ester
Methyl 1,8-diethyl-1,3,4,9-tetrahydropyrano[3,4-b]indole-1-acetate
1,8-Diethyl-1,3,4,9-tetrahydro-Pyrano[3,4-b]indole-1-acetic acid methyl ester
Identifiers:
SMILES:
CCc1cccc2c3c([nH]c12)C(CC)(CC(=O)OC)OCC3
InChI:
InChI=1S/C18H23NO3/c1-4-12-7-6-8-13-14-9-10-22-18(5-2,11-15(20)21-3)17(14)19-16(12)13/h6-8,19H,4-5,9-11H2,1-3H3
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 | 301.39 g/mol | CAS Common Chemistry |
| 301.386 g/mol | RDKit | |
| 301.167793596 g/mol | RDKit | |
| Canonical SMILES | O=C(OC)CC1(OCCC=2C=3C=CC=C(C3NC21)CC)CC | CAS Common Chemistry |
| InChI | InChI=1S/C18H23NO3/c1-4-12-7-6-8-13-14-9-10-22-18(5-2,11-15(20)21-3)17(14)19-16(12)13/h6-8,19H,4-5,9-11H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=CRRWJZHQYUTACF-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Methyl 1,8-diethyl-1,3,4,9-tetrahydropyrano[3,4-b]indole-1-acetate | CAS Common Chemistry |
| Heavy Atom Count | 22 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 51.32000000000001 Ų | RDKit |
| LogP | 3.4714000000000027 | RDKit |
| Molar Refractivity | 85.93470000000005 | RDKit |
