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Molecule
6-Chloro-1H-Indol-3-Yl Β-D-Galactopyranoside
CAS: 138182-21-5 · C14H16ClNO6
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 138182-21-5
- Molecular Formula
- C14H16ClNO6
- Molecular Mass
- 329.74 g/mol
Identifiers
CAS Registry Number
138182-21-5
SMILES
OC[C@H]1O[C@@H](Oc2c[nH]c3cc(Cl)ccc23)[C@H](O)[C@@H](O)[C@H]1O
InChI Key
OQWBAXBVBGNSPW-MBJXGIAVSA-N
InChI
InChI=1S/C14H16ClNO6/c15-6-1-2-7-8(3-6)16-4-9(7)21-14-13(20)12(19)11(18)10(5-17)22-14/h1-4,10-14,16-20H,5H2/t10-,11+,12+,13-,14-/m1/s1
Names and Synonyms
- 6-Chloro-1H-Indol-3-Yl Β-D-Galactopyranoside Systematic Name
- β-D-Galactopyranoside, 6-chloro-1H-indol-3-yl Synonym
- 6-Chloro-1H-indol-3-yl β-D-galactopyranoside Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 329.74 g/mol | CAS Common Chemistry |
| 329.736 g/mol | RDKit | |
| 330.741 g/mol | chempirical lib | |
| Canonical SMILES | ClC=1C=CC=2C(OC3OC(CO)C(O)C(O)C3O)=CNC2C1 | CAS Common Chemistry |
| InChI | InChI=1S/C14H16ClNO6/c15-6-1-2-7-8(3-6)16-4-9(7)21-14-13(20)12(19)11(18)10(5-17)22-14/h1-4,10-14,16-20H,5H2/t10-,11+,12+,13-,14-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=OQWBAXBVBGNSPW-MBJXGIAVSA-N | CAS Common Chemistry |
| Name | 6-Chloro-1H-indol-3-yl β-D-galactopyranoside | CAS Common Chemistry |
| Heavy Atom Count | 22 | 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 | -2.7755575615628914e-16 | RDKit |
| -0.0 | RDKit | |
| Molar Refractivity | 77.7039 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4286 | RDKit |
| Exact Mass | 329.0666149119999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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 = 329.74 g/mol. Edit any field — others recompute live.
