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Indole-3-Carbaldehyde
CAS: 487-89-8 | C9H7NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
487-89-8
Molecular Formula:
C9H7NO
Molecular Weight:
145.16099999999997 g/mol
Names and Synonyms:
Indole-3-Carbaldehyde
1H-Indole-3-carboxaldehyde
Indole-3-carboxaldehyde
Indole-3-aldehyde
Indole-3-carbaldehyde
β-Indolylaldehyde
3-Formylindole
3-Formyl-1H-indole
NSC 10118
1H-Indole-3-aldehyde
1H-Indole-3-carbaldehyde
3-Indolylformaldehyde
1H-Indole-3-methanal
Indole-3-carboxylaldehyde
Indole-3-formaldehyde
1H-Indol-3-yl carboxaldehyde
Identifiers:
SMILES:
O=Cc1c[nH]c2ccccc12
InChI:
InChI=1S/C9H7NO/c11-6-7-5-10-9-4-2-1-3-8(7)9/h1-6,10H
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 145.16 g/mol | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Indole-3-carbaldehyde None | Legacy Database |
| cas-canonical-smile | O=CC1=CNC=2C=CC=CC12 None | Legacy Database |
| cas-inchi | InChI=1S/C9H7NO/c11-6-7-5-10-9-4-2-1-3-8(7)9/h1-6,10H None | Legacy Database |
| cas-inchi-key | InChIKey=OLNJUISKUQQNIM-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 196.5 °C None | Legacy Database |
| cas-name | Indole-3-carboxaldehyde None | Legacy Database |
| wikipedia-name | Indole-3-carbaldehyde None | Legacy Database |
| LogP | 1.9804 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 145.16099999999997 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 145.052763844 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 11 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 1 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 2 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 32.86 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 43.686200000000014 | RDKit |
