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Molecule
5-Bromo-4-Chloro-3-Indolyl Β-D-Glucopyranoside
CAS: 15548-60-4 · C14H15BrClNO6
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 15548-60-4
- Molecular Formula
- C14H15BrClNO6
- Molecular Mass
- 408.63 g/mol
Identifiers
CAS Registry Number
15548-60-4
SMILES
OC[C@H]1O[C@@H](Oc2c[nH]c3ccc(Br)c(Cl)c23)[C@H](O)[C@@H](O)[C@@H]1O
InChI Key
OPIFSICVWOWJMJ-LNNRFACYSA-N
InChI
InChI=1S/C14H15BrClNO6/c15-5-1-2-6-9(10(5)16)7(3-17-6)22-14-13(21)12(20)11(19)8(4-18)23-14/h1-3,8,11-14,17-21H,4H2/t8-,11-,12+,13-,14-/m1/s1
Names and Synonyms
- 5-Bromo-4-Chloro-3-Indolyl Β-D-Glucopyranoside Synonym
- β-D-Glucopyranoside, 5-bromo-4-chloro-1H-indol-3-yl Synonym
- Indole, 5-bromo-4-chloro-3-(β-D-glucopyranosyloxy)- Synonym
- 5-Bromo-4-chloro-1H-indol-3-yl β-D-glucopyranoside Synonym
- 4-Chloro-5-bromo-3-indolyl-β-D-glucoside Synonym
- 5-Bromo-4-chloro-3-indolyl β-D-glucoside Synonym
- 5-Bromo-4-chloro-3-indolyl β-D-glucopyranoside Synonym
- X-Glucoside Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 408.63 g/mol | CAS Common Chemistry |
| 408.63200000000006 g/mol | RDKit | |
| 408.632 g/mol | RDKit | |
| 409.637 g/mol | chempirical lib | |
| Canonical SMILES | ClC1=C(Br)C=CC=2NC=C(OC3OC(CO)C(O)C(O)C3O)C12 | CAS Common Chemistry |
| InChI | InChI=1S/C14H15BrClNO6/c15-5-1-2-6-9(10(5)16)7(3-17-6)22-14-13(21)12(20)11(19)8(4-18)23-14/h1-3,8,11-14,17-21H,4H2/t8-,11-,12+,13-,14-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=OPIFSICVWOWJMJ-LNNRFACYSA-N | CAS Common Chemistry |
| Name | 5-Bromo-4-chloro-3-indolyl β-D-glucopyranoside | CAS Common Chemistry |
| Heavy Atom Count | 23 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 5 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 115.17 Ų | RDKit |
| 111.38 Ų | chempirical lib | |
| LogP | 0.7624999999999997 | RDKit |
| 0.7625 | RDKit | |
| Molar Refractivity | 85.40390000000001 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4286 | RDKit |
| Exact Mass | 406.9771269799999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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 = 408.63 g/mol. Edit any field — others recompute live.
