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Indole-3-Propanol
CAS: 3569-21-9 | C11H13NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
3569-21-9
Molecular Formula:
C11H13NO
Molecular Mass:
175.23 g/mol
Names and Synonyms:
Indole-3-Propanol
1H-Indole-3-propanol
Indole-3-propanol
Homotryptophol
3-(1H-Indol-3-yl)-1-propanol
3-(3-Hydroxypropyl)indole
3-(3-Hydroxypropyl)-1H-indole
3-(3-Indolyl)-1-propanol
3-(1H-Indol-3-yl)propanol
Identifiers:
SMILES:
OCCCc1c[nH]c2ccccc12
InChI:
InChI=1S/C11H13NO/c13-7-3-4-9-8-12-11-6-2-1-5-10(9)11/h1-2,5-6,8,12-13H,3-4,7H2
Key Properties
Melting Point
0 °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 | 175.23 g/mol | CAS Common Chemistry |
| 175.231 g/mol | RDKit | |
| 175.099714036 g/mol | RDKit | |
| Canonical SMILES | OCCCC1=CNC=2C=CC=CC21 | CAS Common Chemistry |
| InChI | InChI=1S/C11H13NO/c13-7-3-4-9-8-12-11-6-2-1-5-10(9)11/h1-2,5-6,8,12-13H,3-4,7H2 | CAS Common Chemistry |
| InChI Key | InChIKey=LYPSVQXMCZIRGP-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 0 °C | CAS Common Chemistry |
| Name | Indole-3-propanol | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 36.019999999999996 Ų | RDKit |
| LogP | 2.0927999999999995 | RDKit |
| Molar Refractivity | 53.70550000000002 | RDKit |
