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Molecule
Methyl (1R,3R)-1-(1,3-Benzodioxol-5-Yl)-2,3,4,9-Tetrahydro-1H-Pyrido[3,4-B]Indole-3-Carboxylate
CAS: 171596-41-1 · C20H18N2O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 171596-41-1
- Molecular Formula
- C20H18N2O4
- Molecular Mass
- 350.37 g/mol
Identifiers
CAS Registry Number
171596-41-1
SMILES
COC(=O)[C@H]1Cc2c([nH]c3ccccc23)[C@@H](c2ccc3c(c2)OCO3)N1
InChI Key
LIPVUDSNGRJSQE-CRAIPNDOSA-N
InChI
InChI=1S/C20H18N2O4/c1-24-20(23)15-9-13-12-4-2-3-5-14(12)21-19(13)18(22-15)11-6-7-16-17(8-11)26-10-25-16/h2-8,15,18,21-22H,9-10H2,1H3/t15-,18-/m1/s1
Names and Synonyms
- Methyl (1R,3R)-1-(1,3-Benzodioxol-5-Yl)-2,3,4,9-Tetrahydro-1H-Pyrido[3,4-B]Indole-3-Carboxylate Synonym
- 1H-Pyrido[3,4-b]indole-3-carboxylic acid, 1-(1,3-benzodioxol-5-yl)-2,3,4,9-tetrahydro-, methyl ester, (1R,3R)- Synonym
- 1H-Pyrido[3,4-b]indole-3-carboxylic acid, 1-(1,3-benzodioxol-5-yl)-2,3,4,9-tetrahydro-, methyl ester, (1R-cis)- Synonym
- Methyl (1R,3R)-1-(1,3-benzodioxol-5-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate Synonym
- Methyl (1R,3R)-1-(1,3-benzodioxol-5-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 350.37 g/mol | CAS Common Chemistry |
| 350.37400000000014 g/mol | RDKit | |
| 350.374 g/mol | RDKit | |
| 351.382 g/mol | chempirical lib | |
| Canonical SMILES | O=C(OC)C1NC(C2=CC=C3OCOC3=C2)C=4NC=5C=CC=CC5C4C1 | CAS Common Chemistry |
| InChI | InChI=1S/C20H18N2O4/c1-24-20(23)15-9-13-12-4-2-3-5-14(12)21-19(13)18(22-15)11-6-7-16-17(8-11)26-10-25-16/h2-8,15,18,21-22H,9-10H2,1H3/t15-,18-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=LIPVUDSNGRJSQE-CRAIPNDOSA-N | CAS Common Chemistry |
| Melting Point | 154-155 °C @ Solvent: Isopropanol | CAS Common Chemistry |
| Name | Methyl (1R,3R)-1-(1,3-benzodioxol-5-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate | CAS Common Chemistry |
| Heavy Atom Count | 26 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 72.58000000000001 Ų | RDKit |
| 72.58 Ų | RDKit | |
| 68.79 Ų | chempirical lib | |
| LogP | 2.6733000000000002 | RDKit |
| 2.6733 | RDKit | |
| Molar Refractivity | 95.35040000000004 cm³/mol | RDKit |
| Ring Count | 5 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 350.126657056 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
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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 = 350.37 g/mol. Edit any field — others recompute live.
