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Molecule
3-(2-Aminoethyl)-N-Methyl-1H-Indole-5-Methanesulfonamide
CAS: 88919-22-6 · C12H17N3O2S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 88919-22-6
- Molecular Formula
- C12H17N3O2S
- Molecular Mass
- 267.35 g/mol
Identifiers
CAS Registry Number
88919-22-6
SMILES
CNS(=O)(=O)Cc1ccc2[nH]cc(CCN)c2c1
InChI Key
MURZXKIEJFJMPP-UHFFFAOYSA-N
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
Names and Synonyms
- 3-(2-Aminoethyl)-N-Methyl-1H-Indole-5-Methanesulfonamide Systematic Name
- 1H-Indole-5-methanesulfonamide, 3-(2-aminoethyl)-N-methyl- Synonym
- 3-(2-Aminoethyl)-N-methyl-1H-indole-5-methanesulfonamide Synonym
- 1-[3-(2-Aminoethyl)-1H-indol-5-yl]-N-methylmethanesulfonamide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 267.35 g/mol | CAS Common Chemistry |
| 267.354 g/mol | RDKit | |
| 268.355 g/mol | chempirical lib | |
| 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 |
| 0.7183 | RDKit | |
| Molar Refractivity | 72.74060000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| Exact Mass | 267.104147784 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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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 = 267.35 g/mol. Edit any field — others recompute live.
