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Molecule
5-Methoxyindoleacetic Acid
CAS: 3471-31-6 · C11H11NO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 3471-31-6
- Molecular Formula
- C11H11NO3
- Molecular Mass
- 205.21 g/mol
Identifiers
CAS Registry Number
3471-31-6
SMILES
COc1ccc2[nH]cc(CC(=O)O)c2c1
InChI Key
COCNDHOPIHDTHK-UHFFFAOYSA-N
InChI
InChI=1S/C11H11NO3/c1-15-8-2-3-10-9(5-8)7(6-12-10)4-11(13)14/h2-3,5-6,12H,4H2,1H3,(H,13,14)
Names and Synonyms
- 5-Methoxyindoleacetic Acid Synonym
- 1H-Indole-3-acetic acid, 5-methoxy- Synonym
- Indole-3-acetic acid, 5-methoxy- Synonym
- 5-Methoxy-1H-indole-3-acetic acid Synonym
- 5-Methoxyindoleacetic acid Synonym
- 5-Methoxy-3-indoleacetic acid Synonym
- 5-Methoxy-3-indolylacetic acid Synonym
- 5-Methyloxyindole-3-acetic acid Synonym
- Methoxyindoleacetic acid Synonym
- 5-Methoxy-IAA Synonym
- 2-(5-Methoxy-3-indolyl)acetic acid Synonym
- 2-(5-Methoxy-1H-indol-3-yl)acetic acid Synonym
- (5-Methoxy-1H-indol-3-yl)acetic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 205.21 g/mol | CAS Common Chemistry |
| 205.21299999999997 g/mol | RDKit | |
| 205.213 g/mol | RDKit | |
| 206.221 g/mol | chempirical lib | |
| Canonical SMILES | O=C(O)CC1=CNC=2C=CC(OC)=CC21 | CAS Common Chemistry |
| InChI | InChI=1S/C11H11NO3/c1-15-8-2-3-10-9(5-8)7(6-12-10)4-11(13)14/h2-3,5-6,12H,4H2,1H3,(H,13,14) | CAS Common Chemistry |
| InChI Key | InChIKey=COCNDHOPIHDTHK-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 146-147 °C | CAS Common Chemistry |
| Name | 5-Methoxyindoleacetic 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 | 62.32000000000001 Ų | RDKit |
| 62.32 Ų | RDKit | |
| 58.53 Ų | chempirical lib | |
| LogP | 1.8035999999999999 | RDKit |
| 1.8036 | RDKit | |
| Molar Refractivity | 56.190500000000014 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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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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20
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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 = 205.21 g/mol. Edit any field — others recompute live.
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