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1H-Indole-3-Propanamide, Α-Amino-, Hydrochloride (1:1), (Αs)-
CAS: 5022-65-1 | C11H14ClN3O
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
5022-65-1
Molecular Formula:
C11H14ClN3O
Molecular Mass:
239.71 g/mol
Names and Synonyms:
1H-Indole-3-Propanamide, Α-Amino-, Hydrochloride (1:1), (Αs)-
1H-Indole-3-propanamide, α-amino-, hydrochloride (1:1), (αS)-
Tryptophanamide, monohydrochloride, L-
1H-Indole-3-propanamide, α-amino-, monohydrochloride, (αS)-
L-Tryptophanamide hydrochloride
Identifiers:
SMILES:
Cl.N=C(O)[C@@H](N)Cc1c[nH]c2ccccc12
InChI:
InChI=1S/C11H13N3O.ClH/c12-9(11(13)15)5-7-6-14-10-4-2-1-3-8(7)10;/h1-4,6,9,14H,5,12H2,(H2,13,15);1H/t9-;/m0./s1
Key Properties
Melting Point
257-260 °C (decomp) @ Solvent: Diethyl ether
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
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5
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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 | 239.71 g/mol | CAS Common Chemistry |
| 239.70600000000005 g/mol | RDKit | |
| 239.082539748 g/mol | RDKit | |
| Canonical SMILES | Cl.O=C(N)C(N)CC1=CNC=2C=CC=CC21 | CAS Common Chemistry |
| InChI | InChI=1S/C11H13N3O.ClH/c12-9(11(13)15)5-7-6-14-10-4-2-1-3-8(7)10;/h1-4,6,9,14H,5,12H2,(H2,13,15);1H/t9-;/m0./s1 | CAS Common Chemistry |
| InChI Key | InChIKey=WOBDANBSEWOYKN-FVGYRXGTSA-N | CAS Common Chemistry |
| Melting Point | 257-260 °C (decomp) @ Solvent: Diethyl ether | CAS Common Chemistry |
| Name | 1H-Indole-3-propanamide, α-amino-, hydrochloride (1:1), (αS)- | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 85.88999999999999 Ų | RDKit |
| LogP | 1.9947699999999997 | RDKit |
| Molar Refractivity | 67.58160000000002 | RDKit |
