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Molecule
Indole-3-Acetaldehyde
CAS: 2591-98-2 · C10H9NO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2591-98-2
- Molecular Formula
- C10H9NO
- Molecular Mass
- 159.19 g/mol
Identifiers
CAS Registry Number
2591-98-2
SMILES
O=CCc1c[nH]c2ccccc12
InChI Key
WHOOUMGHGSPMGR-UHFFFAOYSA-N
InChI
InChI=1S/C10H9NO/c12-6-5-8-7-11-10-4-2-1-3-9(8)10/h1-4,6-7,11H,5H2
Names and Synonyms
- Indole-3-Acetaldehyde Synonym
- 1H-Indole-3-acetaldehyde Synonym
- Indole-3-acetaldehyde Synonym
- Tryptaldehyde Synonym
- Indol-3-ylacetaldehyde Synonym
- 2-(3-Indolyl)acetaldehyde Synonym
- 2-(1H-Indol-3-yl)acetaldehyde Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 159.19 g/mol | CAS Common Chemistry |
| 159.188 g/mol | RDKit | |
| 160.196 g/mol | chempirical lib | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Indole-3-acetaldehyde | CAS Common Chemistry |
| Canonical SMILES | O=CCC1=CNC=2C=CC=CC21 | CAS Common Chemistry |
| InChI | InChI=1S/C10H9NO/c12-6-5-8-7-11-10-4-2-1-3-9(8)10/h1-4,6-7,11H,5H2 | CAS Common Chemistry |
| InChI Key | InChIKey=WHOOUMGHGSPMGR-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Indole-3-acetaldehyde | CAS Common Chemistry |
| Heavy Atom Count | 12 | 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 | 1.9092999999999998 | RDKit |
| 1.9093 | RDKit | |
| Molar Refractivity | 48.06670000000001 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1 | RDKit |
| Exact Mass | 159.068413908 g/mol | RDKit |
| Boiling Point | 120 °C @ 10-15 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 159.19 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H9NO.
