Back to Search
Indole-3-Pyruvic Acid
CAS: 392-12-1 | C11H9NO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
392-12-1
Molecular Formula:
C11H9NO3
Molecular Mass:
203.20 g/mol
Names and Synonyms:
Indole-3-Pyruvic Acid
1H-Indole-3-propanoic acid, α-oxo-
Indole-3-pyruvic acid
Indolepyruvic acid
α-Oxo-1H-indole-3-propanoic acid
3-Indolylpyruvic acid
Indolyl-3-pyruvate
β-Indolylpyruvic acid
β-Indolepyruvic acid
3-Indolylpyroracemic acid
1H-Indole-3-pyruvic acid
Indole-3-pyruvate
3-(3-Indolyl)pyruvic acid
3-(3-Indolyl)-2-oxopropanoic acid
NSC 88874
POL 240
3-(1H-Indol-3-yl)-2-oxopropanoic acid
Identifiers:
SMILES:
O=C(O)C(=O)Cc1c[nH]c2ccccc12
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)
Key Properties
Melting Point
190-208 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 203.20 g/mol | CAS Common Chemistry |
| 203.197 g/mol | RDKit | |
| 203.058243148 g/mol | RDKit | |
| 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 |
| LogP | 1.3641 | RDKit |
| Molar Refractivity | 54.64550000000002 | RDKit |
