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5-Bromo-1H-Indole-3-Acetamide
CAS: 196081-79-5 | C10H9BrN2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
196081-79-5
Molecular Formula:
C10H9BrN2O
Molecular Mass:
253.10 g/mol
Names and Synonyms:
5-Bromo-1H-Indole-3-Acetamide
1H-Indole-3-acetamide, 5-bromo-
5-Bromo-1H-indole-3-acetamide
NSC 88146
2-(5-Bromo-1H-indol-3-yl)acetamide
Identifiers:
SMILES:
N=C(O)Cc1c[nH]c2ccc(Br)cc12
InChI:
InChI=1S/C10H9BrN2O/c11-7-1-2-9-8(4-7)6(5-13-9)3-10(12)14/h1-2,4-5,13H,3H2,(H2,12,14)
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 | 253.10 g/mol | CAS Common Chemistry |
| 253.099 g/mol | RDKit | |
| 251.989825008 g/mol | RDKit | |
| Canonical SMILES | O=C(N)CC1=CNC=2C=CC(Br)=CC21 | CAS Common Chemistry |
| InChI | InChI=1S/C10H9BrN2O/c11-7-1-2-9-8(4-7)6(5-13-9)3-10(12)14/h1-2,4-5,13H,3H2,(H2,12,14) | CAS Common Chemistry |
| InChI Key | InChIKey=DVPBWLLOGOINDW-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 5-Bromo-1H-indole-3-acetamide | CAS Common Chemistry |
| Heavy Atom Count | 14 | 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 | 3.0081700000000007 | RDKit |
| Molar Refractivity | 60.05820000000002 | RDKit |
