Back to Search
Molecule
Indinavir
CAS: 150378-17-9 · C36H47N5O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 150378-17-9
- Molecular Formula
- C36H47N5O4
- Molecular Mass
- 613.80 g/mol
Identifiers
CAS Registry Number
150378-17-9
SMILES
CC(C)(C)N=C(O)[C@@H]1CN(Cc2cccnc2)CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(O)=N[C@H]1c2ccccc2C[C@H]1O
InChI Key
CBVCZFGXHXORBI-PXQQMZJSSA-N
InChI
InChI=1S/C36H47N5O4/c1-36(2,3)39-35(45)31-24-40(22-26-12-9-15-37-21-26)16-17-41(31)23-29(42)19-28(18-25-10-5-4-6-11-25)34(44)38-33-30-14-8-7-13-27(30)20-32(33)43/h4-15,21,28-29,31-33,42-43H,16-20,22-24H2,1-3H3,(H,38,44)(H,39,45)/t28-,29+,31+,32-,33+/m1/s1
Names and Synonyms
- Indinavir Common Name
- D-erythro-Pentonamide, 2,3,5-trideoxy-N-[(1S,2R)-2,3-dihydro-2-hydroxy-1H-inden-1-yl]-5-[(2S)-2-[[(1,1-dimethylethyl)amino]carbonyl]-4-(3-pyridinylmethyl)-1-piperazinyl]-2-(phenylmethyl)- Synonym
- D-erythro-Pentonamide, 2,3,5-trideoxy-N-(2,3-dihydro-2-hydroxy-1H-inden-1-yl)-5-[2-[[(1,1-dimethylethyl)amino]carbonyl]-4-(3-pyridinylmethyl)-1-piperazinyl]-2-(phenylmethyl)-, [1(1S,2R),5(S)]- Synonym
- 2,3,5-Trideoxy-N-[(1S,2R)-2,3-dihydro-2-hydroxy-1H-inden-1-yl]-5-[(2S)-2-[[(1,1-dimethylethyl)amino]carbonyl]-4-(3-pyridinylmethyl)-1-piperazinyl]-2-(phenylmethyl)-D-erythro-pentonamide Synonym
- Indinavir Synonym
- Compound J Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 613.80 g/mol | CAS Common Chemistry |
| 613.8030000000003 g/mol | RDKit | |
| 613.803 g/mol | RDKit | |
| Canonical SMILES | O=C(NC1C=2C=CC=CC2CC1O)C(CC=3C=CC=CC3)CC(O)CN4CCN(CC=5C=NC=CC5)CC4C(=O)NC(C)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C36H47N5O4/c1-36(2,3)39-35(45)31-24-40(22-26-12-9-15-37-21-26)16-17-41(31)23-29(42)19-28(18-25-10-5-4-6-11-25)34(44)38-33-30-14-8-7-13-27(30)20-32(33)43/h4-15,21,28-29,31-33,42-43H,16-20,22-24H2,1-3H3,(H,38,44)(H,39,45)/t28-,29+,31+,32-,33+/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=CBVCZFGXHXORBI-PXQQMZJSSA-N | CAS Common Chemistry |
| Name | Indinavir | CAS Common Chemistry |
| Heavy Atom Count | 45 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 11 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 125.01000000000002 Ų | RDKit |
| 125.01 Ų | RDKit | |
| 124.02 Ų | chempirical lib | |
| LogP | 4.547500000000004 | RDKit |
| 4.5475 | RDKit | |
| Molar Refractivity | 177.9091999999995 cm³/mol | RDKit |
| Ring Count | 5 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4722 | RDKit |
| 0.47 | chempirical lib | |
| Exact Mass | 613.362804984 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 = 613.80 g/mol. Edit any field — others recompute live.
