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Molecule
Indole-3-Pyruvic Acid
CAS: 392-12-1 · C11H9NO3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 392-12-1
- Molecular Formula
- C11H9NO3
- Molecular Mass
- 203.20 g/mol
Identifiers
CAS Registry Number
392-12-1
SMILES
O=C(O)C(=O)Cc1c[nH]c2ccccc12
InChI Key
RSTKLPZEZYGQPY-UHFFFAOYSA-N
InChI
InChI=1S/C11H9NO3/c13-10(11(14)15)5-7-6-12-9-4-2-1-3-8(7)9/h1-4,6,12H,5H2,(H,14,15)
Names and Synonyms
- Indole-3-Pyruvic Acid Synonym
- 1H-Indole-3-propanoic acid, α-oxo- Synonym
- Indole-3-pyruvic acid Synonym
- Indolepyruvic acid Synonym
- α-Oxo-1H-indole-3-propanoic acid Synonym
- 3-Indolylpyruvic acid Synonym
- Indolyl-3-pyruvate Synonym
- β-Indolylpyruvic acid Synonym
- β-Indolepyruvic acid Synonym
- 3-Indolylpyroracemic acid Synonym
- 1H-Indole-3-pyruvic acid Synonym
- Indole-3-pyruvate Synonym
- 3-(3-Indolyl)pyruvic acid Synonym
- 3-(3-Indolyl)-2-oxopropanoic acid Synonym
- NSC 88874 Synonym
- POL 240 Synonym
- 3-(1H-Indol-3-yl)-2-oxopropanoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 203.20 g/mol | CAS Common Chemistry |
| 203.197 g/mol | RDKit | |
| 204.205 g/mol | chempirical lib | |
| Canonical SMILES | O=C(O)C(=O)CC1=CNC=2C=CC=CC21 | CAS Common Chemistry |
| InChI | InChI=1S/C11H9NO3/c13-10(11(14)15)5-7-6-12-9-4-2-1-3-8(7)9/h1-4,6,12H,5H2,(H,14,15) | CAS Common Chemistry |
| InChI Key | InChIKey=RSTKLPZEZYGQPY-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 190-208 °C | CAS Common Chemistry |
| Name | Indole-3-pyruvic acid | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 70.16 Ų | RDKit |
| 66.37 Ų | chempirical lib | |
| LogP | 1.3641 | RDKit |
| Molar Refractivity | 54.64550000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0909 | RDKit |
| Exact Mass | 203.058243148 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
6
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 = 203.20 g/mol. Edit any field — others recompute live.
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