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Molecule
Indinavir Sulfate
CAS: 157810-81-6 · C36H49N5O8S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 157810-81-6
- Molecular Formula
- C36H49N5O8S
- Molecular Mass
- 711.88 g/mol
Identifiers
CAS Registry Number
157810-81-6
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.O=S(=O)(O)O
InChI Key
NUBQKPWHXMGDLP-BDEHJDMKSA-N
InChI
InChI=1S/C36H47N5O4.H2O4S/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;1-5(2,3)4/h4-15,21,28-29,31-33,42-43H,16-20,22-24H2,1-3H3,(H,38,44)(H,39,45);(H2,1,2,3,4)/t28-,29+,31+,32-,33+;/m1./s1
Names and Synonyms
- Indinavir Sulfate Synonym
- 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)-, sulfate (1:1) 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)]-, sulfate (1:1) (salt) Synonym
- 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)-, sulfate (1:1) (salt) Synonym
- L 735524 Synonym
- Indinavir sulfate Synonym
- MK 639 Synonym
- Crixivan Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 711.88 g/mol | CAS Common Chemistry |
| 711.8820000000005 g/mol | RDKit | |
| 711.882 g/mol | RDKit | |
| 711.875 g/mol | chempirical lib | |
| 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.O=S(=O)(O)O | CAS Common Chemistry |
| InChI | InChI=1S/C36H47N5O4.H2O4S/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;1-5(2,3)4/h4-15,21,28-29,31-33,42-43H,16-20,22-24H2,1-3H3,(H,38,44)(H,39,45);(H2,1,2,3,4)/t28-,29+,31+,32-,33+;/m1./s1 | CAS Common Chemistry |
| InChI Key | InChIKey=NUBQKPWHXMGDLP-BDEHJDMKSA-N | CAS Common Chemistry |
| Melting Point | 150-153 °C (decomp) | CAS Common Chemistry |
| Name | Indinavir sulfate | CAS Common Chemistry |
| Heavy Atom Count | 50 | RDKit |
| Hydrogen Bond Acceptors | 9 | RDKit |
| Hydrogen Bond Donors | 6 | RDKit |
| Rotatable Bonds | 11 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 199.60999999999999 Ų | RDKit |
| 199.61 Ų | RDKit | |
| LogP | 3.8947000000000016 | RDKit |
| 3.8947 | RDKit | |
| Molar Refractivity | 192.0865999999995 cm³/mol | RDKit |
| Ring Count | 5 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4722 | RDKit |
| 0.47 | chempirical lib | |
| Exact Mass | 711.3301845280002 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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.
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MW = 711.88 g/mol. Edit any field — others recompute live.
