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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
Names and Synonyms:
1H-Indole-3-Propanoic Acid
1H-Indole-3-propanoic acid
Indole-3-propionic acid
3-(3-Indolyl)propionic acid
β-(3-Indolyl)propionic acid
β-Indole-3-propionic acid
β-Indolepropionic acid
1H-Indole-3-propionic acid
3-(3-Indolyl)propanoic acid
3-(2-Carboxyethyl)-1H-indole
IPA
IPA (auxin)
3-(1H-Indol-3-yl)propanoic acid
3-(1H-Indol-3-yl)propionic acid
NSC 3252
NSC 47831
3-(Indole-3-yl)propanoic acid
Identifiers:
SMILES:
O=C(O)CCc1c[nH]c2ccccc12
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)
Key Properties
Melting Point
134-135 °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 | 189.21 g/mol | CAS Common Chemistry |
| 189.21400000000003 g/mol | RDKit | |
| 189.078978592 g/mol | RDKit | |
| 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 |
| LogP | 2.1851000000000003 | RDKit |
| Molar Refractivity | 54.25550000000002 | RDKit |
