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Molecule
Methyl 1,8-Diethyl-1,3,4,9-Tetrahydropyrano[3,4-B]Indole-1-Acetate
CAS: 122188-02-7 · C18H23NO3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 122188-02-7
- Molecular Formula
- C18H23NO3
- Molecular Mass
- 301.39 g/mol
Identifiers
CAS Registry Number
122188-02-7
SMILES
CCc1cccc2c3c([nH]c12)C(CC)(CC(=O)OC)OCC3
InChI Key
CRRWJZHQYUTACF-UHFFFAOYSA-N
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
Names and Synonyms
- Methyl 1,8-Diethyl-1,3,4,9-Tetrahydropyrano[3,4-B]Indole-1-Acetate Systematic Name
- Pyrano[3,4-b]indole-1-acetic acid, 1,8-diethyl-1,3,4,9-tetrahydro-, methyl ester Synonym
- Methyl 1,8-diethyl-1,3,4,9-tetrahydropyrano[3,4-b]indole-1-acetate Synonym
- 1,8-Diethyl-1,3,4,9-tetrahydro-Pyrano[3,4-b]indole-1-acetic acid methyl ester Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 301.39 g/mol | CAS Common Chemistry |
| 301.386 g/mol | RDKit | |
| 302.394 g/mol | chempirical lib | |
| 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 |
| 51.32 Ų | RDKit | |
| 47.53 Ų | chempirical lib | |
| LogP | 3.4714000000000027 | RDKit |
| 3.4714 | RDKit | |
| 3.75 | chempirical lib | |
| Molar Refractivity | 85.93470000000005 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 301.167793596 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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20
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 301.39 g/mol. Edit any field — others recompute live.
