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Molecule
5-Methoxy-1H-Indole-2-Carboxylic Acid
CAS: 4382-54-1 · C10H9NO3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 4382-54-1
- Molecular Formula
- C10H9NO3
- Molecular Mass
- 191.19 g/mol
Identifiers
CAS Registry Number
4382-54-1
SMILES
COc1ccc2[nH]c(C(=O)O)cc2c1
InChI Key
YEBJVSLNUMZXRJ-UHFFFAOYSA-N
InChI
InChI=1S/C10H9NO3/c1-14-7-2-3-8-6(4-7)5-9(11-8)10(12)13/h2-5,11H,1H3,(H,12,13)
Names and Synonyms
- 5-Methoxy-1H-Indole-2-Carboxylic Acid Synonym
- 1H-Indole-2-carboxylic acid, 5-methoxy- Synonym
- Indole-2-carboxylic acid, 5-methoxy- Synonym
- 5-Methoxy-1H-indole-2-carboxylic acid Synonym
- 5-Methoxyindole-2-carboxylic acid Synonym
- NSC 30927 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 191.19 g/mol | CAS Common Chemistry |
| 191.186 g/mol | RDKit | |
| 192.194 g/mol | chempirical lib | |
| Canonical SMILES | O=C(O)C1=CC=2C=C(OC)C=CC2N1 | CAS Common Chemistry |
| InChI | InChI=1S/C10H9NO3/c1-14-7-2-3-8-6(4-7)5-9(11-8)10(12)13/h2-5,11H,1H3,(H,12,13) | CAS Common Chemistry |
| InChI Key | InChIKey=YEBJVSLNUMZXRJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 196-197 °C | CAS Common Chemistry |
| Name | 5-Methoxy-1H-indole-2-carboxylic acid | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 62.32000000000001 Ų | RDKit |
| 62.32 Ų | RDKit | |
| 58.53 Ų | chempirical lib | |
| LogP | 1.8746999999999998 | RDKit |
| 1.8747 | RDKit | |
| Molar Refractivity | 51.81000000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1 | RDKit |
| Exact Mass | 191.058243148 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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200 ppm
180
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| 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 = 191.19 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H9NO3.
