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Indole-3-Carboxylic Acid
CAS: 771-50-6 | C9H7NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
771-50-6
Molecular Formula:
C9H7NO2
Molecular Mass:
161.16 g/mol
Names and Synonyms:
Indole-3-Carboxylic Acid
1H-Indole-3-carboxylic acid
Indole-3-carboxylic acid
β-Indolylcarboxylic acid
3-Indolylcarboxylic acid
3-Carboxyindole
3-Indoleformic acid
Indole-β-carboxylic acid
Indol-3-carboxylic acid
Identifiers:
SMILES:
O=C(O)c1c[nH]c2ccccc12
InChI:
InChI=1S/C9H7NO2/c11-9(12)7-5-10-8-4-2-1-3-6(7)8/h1-5,10H,(H,11,12)
Key Properties
Melting Point
206.5 °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 | 161.16 g/mol | CAS Common Chemistry |
| 161.047678464 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1=CNC=2C=CC=CC21 | CAS Common Chemistry |
| InChI | InChI=1S/C9H7NO2/c11-9(12)7-5-10-8-4-2-1-3-6(7)8/h1-5,10H,(H,11,12) | CAS Common Chemistry |
| InChI Key | InChIKey=KMAKOBLIOCQGJP-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 206.5 °C | CAS Common Chemistry |
| Name | Indole-3-carboxylic acid | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 53.089999999999996 Ų | RDKit |
| LogP | 1.8660999999999999 | RDKit |
| Molar Refractivity | 45.25800000000002 | RDKit |
