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Molecule
Indican
CAS: 487-60-5 · C14H17NO6
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 487-60-5
- Molecular Formula
- C14H17NO6
- Molecular Mass
- 295.29 g/mol
Identifiers
CAS Registry Number
487-60-5
SMILES
OC[C@H]1O[C@@H](Oc2c[nH]c3ccccc23)[C@H](O)[C@@H](O)[C@@H]1O
InChI Key
XVARCVCWNFACQC-RKQHYHRCSA-N
InChI
InChI=1S/C14H17NO6/c16-6-10-11(17)12(18)13(19)14(21-10)20-9-5-15-8-4-2-1-3-7(8)9/h1-5,10-19H,6H2/t10-,11-,12+,13-,14-/m1/s1
Names and Synonyms
- Indican Synonym
- β-D-Glucopyranoside, 1H-indol-3-yl Synonym
- Indole, 3-(β-D-glucopyranosyloxy)- Synonym
- Indican Synonym
- 1H-Indol-3-yl β-D-glucopyranoside Synonym
- Uroxanthin Synonym
- Indican (glucoside) Synonym
- Indoxyl-β-D-glucoside Synonym
- 3-(Glucosyloxy)indole Synonym
- NSC 87517 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 295.29 g/mol | CAS Common Chemistry |
| 295.291 g/mol | RDKit | |
| 296.299 g/mol | chempirical lib | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Indican | CAS Common Chemistry |
| Canonical SMILES | OCC1OC(OC2=CNC=3C=CC=CC23)C(O)C(O)C1O | CAS Common Chemistry |
| InChI | InChI=1S/C14H17NO6/c16-6-10-11(17)12(18)13(19)14(21-10)20-9-5-15-8-4-2-1-3-7(8)9/h1-5,10-19H,6H2/t10-,11-,12+,13-,14-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=XVARCVCWNFACQC-RKQHYHRCSA-N | CAS Common Chemistry |
| Name | Indoxyl-β-D-glucoside | CAS Common Chemistry |
| Heavy Atom Count | 21 | 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 | -0.6534000000000002 | RDKit |
| -0.6534 | RDKit | |
| Molar Refractivity | 72.69390000000001 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4286 | RDKit |
| Exact Mass | 295.105587264 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
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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.
External Resources
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MW = 295.29 g/mol. Edit any field — others recompute live.
