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Molecule
Trandolapril
CAS: 87679-37-6 · C24H34N2O5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 87679-37-6
- Molecular Formula
- C24H34N2O5
- Molecular Mass
- 430.55 g/mol
Identifiers
CAS Registry Number
87679-37-6
SMILES
CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1[C@H](C(=O)O)C[C@H]2CCCC[C@@H]21
InChI Key
VXFJYXUZANRPDJ-WTNASJBWSA-N
InChI
InChI=1S/C24H34N2O5/c1-3-31-24(30)19(14-13-17-9-5-4-6-10-17)25-16(2)22(27)26-20-12-8-7-11-18(20)15-21(26)23(28)29/h4-6,9-10,16,18-21,25H,3,7-8,11-15H2,1-2H3,(H,28,29)/t16-,18+,19-,20-,21-/m0/s1
Names and Synonyms
- Trandolapril Common Name
- 1H-Indole-2-carboxylic acid, 1-[(2S)-2-[[(1S)-1-(ethoxycarbonyl)-3-phenylpropyl]amino]-1-oxopropyl]octahydro-, (2S,3aR,7aS)- Synonym
- 1H-Indole-2-carboxylic acid, 1-[2-[[1-(ethoxycarbonyl)-3-phenylpropyl]amino]-1-oxopropyl]octahydro-, [2S-[1[R*(R*)],2α,3aα,7aβ]]- Synonym
- (2S,3aR,7aS)-1-[(2S)-2-[[(1S)-1-(Ethoxycarbonyl)-3-phenylpropyl]amino]-1-oxopropyl]octahydro-1H-indole-2-carboxylic acid Synonym
- Trandolapril Synonym
- RU 44570 Synonym
- Odrik Synonym
- Gopten Synonym
- Mavik Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 430.55 g/mol | CAS Common Chemistry |
| 430.54500000000036 g/mol | RDKit | |
| 430.545 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1N(C(=O)C(NC(C(=O)OCC)CCC=2C=CC=CC2)C)C3CCCCC3C1 | CAS Common Chemistry |
| InChI | InChI=1S/C24H34N2O5/c1-3-31-24(30)19(14-13-17-9-5-4-6-10-17)25-16(2)22(27)26-20-12-8-7-11-18(20)15-21(26)23(28)29/h4-6,9-10,16,18-21,25H,3,7-8,11-15H2,1-2H3,(H,28,29)/t16-,18+,19-,20-,21-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=VXFJYXUZANRPDJ-WTNASJBWSA-N | CAS Common Chemistry |
| Name | Trandolapril | CAS Common Chemistry |
| Heavy Atom Count | 31 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 9 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 95.94000000000001 Ų | RDKit |
| 95.94 Ų | RDKit | |
| 95.71 Ų | chempirical lib | |
| LogP | 2.7733000000000008 | RDKit |
| 2.7733 | RDKit | |
| Molar Refractivity | 116.41450000000007 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.625 | RDKit |
| 0.62 | chempirical lib | |
| Exact Mass | 430.24677218799997 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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20
0 ppm
| 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 = 430.55 g/mol. Edit any field — others recompute live.
