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Molecule
1H-Indole-3-Propanoic Acid
CAS: 830-96-6 · C11H11NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 830-96-6
- Molecular Formula
- C11H11NO2
- Molecular Mass
- 189.21 g/mol
Identifiers
CAS Registry Number
830-96-6
SMILES
O=C(O)CCc1c[nH]c2ccccc12
InChI Key
GOLXRNDWAUTYKT-UHFFFAOYSA-N
InChI
InChI=1S/C11H11NO2/c13-11(14)6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5-6H2,(H,13,14)
Names and Synonyms
- 1H-Indole-3-Propanoic Acid Synonym
- 1H-Indole-3-propanoic acid Synonym
- Indole-3-propionic acid Synonym
- 3-(3-Indolyl)propionic acid Synonym
- β-(3-Indolyl)propionic acid Synonym
- β-Indole-3-propionic acid Synonym
- β-Indolepropionic acid Synonym
- 1H-Indole-3-propionic acid Synonym
- 3-(3-Indolyl)propanoic acid Synonym
- 3-(2-Carboxyethyl)-1H-indole Synonym
- IPA Synonym
- IPA (auxin) Synonym
- 3-(1H-Indol-3-yl)propanoic acid Synonym
- 3-(1H-Indol-3-yl)propionic acid Synonym
- NSC 3252 Synonym
- NSC 47831 Synonym
- 3-(Indole-3-yl)propanoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 189.21 g/mol | CAS Common Chemistry |
| 189.21400000000003 g/mol | RDKit | |
| 189.214 g/mol | RDKit | |
| 190.222 g/mol | chempirical lib | |
| Canonical SMILES | O=C(O)CCC1=CNC=2C=CC=CC21 | CAS Common Chemistry |
| InChI | InChI=1S/C11H11NO2/c13-11(14)6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5-6H2,(H,13,14) | CAS Common Chemistry |
| InChI Key | InChIKey=GOLXRNDWAUTYKT-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 134-135 °C | CAS Common Chemistry |
| Name | 1H-Indole-3-propanoic acid | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 53.089999999999996 Ų | RDKit |
| 53.09 Ų | RDKit | |
| 49.3 Ų | chempirical lib | |
| LogP | 2.1851000000000003 | RDKit |
| 2.1851 | RDKit | |
| Molar Refractivity | 54.25550000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1818 | RDKit |
| Exact Mass | 189.078978592 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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6
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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 = 189.21 g/mol. Edit any field — others recompute live.
Related
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