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Molecule
Indole-3-Acetamide
CAS: 879-37-8 · C10H10N2O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 879-37-8
- Molecular Formula
- C10H10N2O
- Molecular Mass
- 174.20 g/mol
Identifiers
CAS Registry Number
879-37-8
SMILES
N=C(O)Cc1c[nH]c2ccccc12
InChI Key
ZOAMBXDOGPRZLP-UHFFFAOYSA-N
InChI
InChI=1S/C10H10N2O/c11-10(13)5-7-6-12-9-4-2-1-3-8(7)9/h1-4,6,12H,5H2,(H2,11,13)
Names and Synonyms
- Indole-3-Acetamide Common Name
- 1H-Indole-3-acetamide Synonym
- Indole-3-acetamide Synonym
- 3-Indolylacetamide Synonym
- 2-(1H-Indol-3-yl)acetamide Synonym
- NSC 1969 Synonym
- 2-(3-Indolyl)acetamide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 174.20 g/mol | CAS Common Chemistry |
| 174.203 g/mol | RDKit | |
| 175.211 g/mol | chempirical lib | |
| Canonical SMILES | O=C(N)CC1=CNC=2C=CC=CC21 | CAS Common Chemistry |
| InChI | InChI=1S/C10H10N2O/c11-10(13)5-7-6-12-9-4-2-1-3-8(7)9/h1-4,6,12H,5H2,(H2,11,13) | CAS Common Chemistry |
| InChI Key | InChIKey=ZOAMBXDOGPRZLP-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 150-151 °C | CAS Common Chemistry |
| Name | Indole-3-acetamide | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 59.87 Ų | RDKit |
| LogP | 2.2456699999999996 | RDKit |
| 2.2457 | RDKit | |
| Molar Refractivity | 52.35820000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1 | RDKit |
| Exact Mass | 174.07931294 g/mol | RDKit |
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 = 174.20 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H10N2O.
