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3-(2-Aminoethyl)-N-Methyl-1H-Indole-5-Methanesulfonamide
CAS: 88919-22-6 | C12H17N3O2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
88919-22-6
Molecular Formula:
C12H17N3O2S
Molecular Mass:
267.35 g/mol
Names and Synonyms:
3-(2-Aminoethyl)-N-Methyl-1H-Indole-5-Methanesulfonamide
1H-Indole-5-methanesulfonamide, 3-(2-aminoethyl)-N-methyl-
3-(2-Aminoethyl)-N-methyl-1H-indole-5-methanesulfonamide
1-[3-(2-Aminoethyl)-1H-indol-5-yl]-N-methylmethanesulfonamide
Identifiers:
SMILES:
CNS(=O)(=O)Cc1ccc2[nH]cc(CCN)c2c1
InChI:
InChI=1S/C12H17N3O2S/c1-14-18(16,17)8-9-2-3-12-11(6-9)10(4-5-13)7-15-12/h2-3,6-7,14-15H,4-5,8,13H2,1H3
Key Properties
Melting Point
134-136 °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 | 267.35 g/mol | CAS Common Chemistry |
| 267.354 g/mol | RDKit | |
| 267.104147784 g/mol | RDKit | |
| Canonical SMILES | O=S(=O)(NC)CC=1C=CC=2NC=C(C2C1)CCN | CAS Common Chemistry |
| InChI | InChI=1S/C12H17N3O2S/c1-14-18(16,17)8-9-2-3-12-11(6-9)10(4-5-13)7-15-12/h2-3,6-7,14-15H,4-5,8,13H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=MURZXKIEJFJMPP-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 134-136 °C | CAS Common Chemistry |
| Name | 3-(2-Aminoethyl)-N-methyl-1H-indole-5-methanesulfonamide | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 87.98 Ų | RDKit |
| LogP | 0.7182999999999999 | RDKit |
| Molar Refractivity | 72.74060000000003 | RDKit |
