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(5-Chloro-1H-Indol-2-Yl)(4-Methyl-1-Piperazinyl)Methanone
CAS: 459168-41-3 | C14H16ClN3O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
459168-41-3
Molecular Formula:
C14H16ClN3O
Molecular Mass:
277.76 g/mol
Names and Synonyms:
(5-Chloro-1H-Indol-2-Yl)(4-Methyl-1-Piperazinyl)Methanone
JNJ 7777120
Methanone, (5-chloro-1H-indol-2-yl)(4-methyl-1-piperazinyl)-
Piperazine, 1-[(5-chloro-1H-indol-2-yl)carbonyl]-4-methyl-
(5-Chloro-1H-indol-2-yl)(4-methyl-1-piperazinyl)methanone
(5-Chloro-1H-indol-2-yl)(4-methylpiperazin-1-yl)methanone
Identifiers:
SMILES:
CN1CCN(C(=O)c2cc3cc(Cl)ccc3[nH]2)CC1
InChI:
InChI=1S/C14H16ClN3O/c1-17-4-6-18(7-5-17)14(19)13-9-10-8-11(15)2-3-12(10)16-13/h2-3,8-9,16H,4-7H2,1H3
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
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8
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
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40
20
0 ppm
| 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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 277.76 g/mol | CAS Common Chemistry |
| 277.75500000000005 g/mol | RDKit | |
| 277.098189812 g/mol | RDKit | |
| Canonical SMILES | O=C(C1=CC=2C=C(Cl)C=CC2N1)N3CCN(C)CC3 | CAS Common Chemistry |
| InChI | InChI=1S/C14H16ClN3O/c1-17-4-6-18(7-5-17)14(19)13-9-10-8-11(15)2-3-12(10)16-13/h2-3,8-9,16H,4-7H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=HUQJRYMLJBBEDO-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | (5-Chloro-1H-indol-2-yl)(4-methyl-1-piperazinyl)methanone | CAS Common Chemistry |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 39.34 Ų | RDKit |
| LogP | 2.2089 | RDKit |
| Molar Refractivity | 76.70920000000004 | RDKit |
