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Molecule
Indole-3-Lactic Acid
CAS: 1821-52-9 · C11H11NO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 1821-52-9
- Molecular Formula
- C11H11NO3
- Molecular Mass
- 205.21 g/mol
Identifiers
CAS Registry Number
1821-52-9
SMILES
O=C(O)C(O)Cc1c[nH]c2ccccc12
InChI Key
XGILAAMKEQUXLS-UHFFFAOYSA-N
InChI
InChI=1S/C11H11NO3/c13-10(11(14)15)5-7-6-12-9-4-2-1-3-8(7)9/h1-4,6,10,12-13H,5H2,(H,14,15)
Names and Synonyms
- Indole-3-Lactic Acid Synonym
- 1H-Indole-3-propanoic acid, α-hydroxy- Synonym
- Indole-3-lactic acid Synonym
- Indolelactic acid Synonym
- α-Hydroxy-1H-indole-3-propanoic acid Synonym
- 3-Indolyllactic acid Synonym
- β-(3-Indolyl)lactic acid Synonym
- β-Indolyllactic acid Synonym
- 2-Hydroxy-3-(3-indolyl)propanoic acid Synonym
- 3-(3-Indolyl)-2-hydroxypropionic acid Synonym
- DL-Indole-3-lactic acid Synonym
- 2-Hydroxy-3-(1H-indol-3-yl)propanoic acid Synonym
- 3-(3-Indolyl)-DL-lactic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 205.21 g/mol | CAS Common Chemistry |
| 205.21300000000002 g/mol | RDKit | |
| 205.213 g/mol | RDKit | |
| 206.221 g/mol | chempirical lib | |
| Canonical SMILES | O=C(O)C(O)CC1=CNC=2C=CC=CC21 | CAS Common Chemistry |
| InChI | InChI=1S/C11H11NO3/c13-10(11(14)15)5-7-6-12-9-4-2-1-3-8(7)9/h1-4,6,10,12-13H,5H2,(H,14,15) | CAS Common Chemistry |
| InChI Key | InChIKey=XGILAAMKEQUXLS-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 97-100 °C | CAS Common Chemistry |
| Name | Indole-3-lactic acid | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 73.32 Ų | RDKit |
| 69.53 Ų | chempirical lib | |
| LogP | 1.1559000000000004 | RDKit |
| 1.1559 | RDKit | |
| 1.27 | chempirical lib | |
| Molar Refractivity | 55.64530000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1818 | RDKit |
| Exact Mass | 205.073893212 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
2
1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
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20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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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 = 205.21 g/mol. Edit any field — others recompute live.
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