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Indole-3-Acetone
CAS: 1201-26-9 | C11H11NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1201-26-9
Molecular Formula:
C11H11NO
Molecular Mass:
173.22 g/mol
Names and Synonyms:
Indole-3-Acetone
2-Propanone, 1-(1H-indol-3-yl)-
2-Propanone, 1-indol-3-yl-
2-Propanone, indol-3-yl-
1-(1H-Indol-3-yl)-2-propanone
Indole-3-acetone
Indol-3-yl-2-propanone
3-(2-Oxopropyl)indole
3-Indolylacetone
3-Acetonylindole
(1H-Indol-3-yl)acetone
NSC 100751
1-(1H-Indol-3-yl)propan-2-one
Identifiers:
SMILES:
CC(=O)Cc1c[nH]c2ccccc12
InChI:
InChI=1S/C11H11NO/c1-8(13)6-9-7-12-11-5-3-2-4-10(9)11/h2-5,7,12H,6H2,1H3
Key Properties
Melting Point
116 °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 | 173.22 g/mol | CAS Common Chemistry |
| 173.215 g/mol | RDKit | |
| 173.084063972 g/mol | RDKit | |
| Canonical SMILES | O=C(C)CC1=CNC=2C=CC=CC21 | CAS Common Chemistry |
| InChI | InChI=1S/C11H11NO/c1-8(13)6-9-7-12-11-5-3-2-4-10(9)11/h2-5,7,12H,6H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=LDVHYJKRIKBISQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 116 °C | CAS Common Chemistry |
| Name | Indole-3-acetone | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 32.86 Ų | RDKit |
| LogP | 2.2994000000000003 | RDKit |
| Molar Refractivity | 52.683700000000016 | RDKit |
