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Molecule
(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
Identifiers
CAS Registry Number
459168-41-3
SMILES
CN1CCN(C(=O)c2cc3cc(Cl)ccc3[nH]2)CC1
InChI Key
HUQJRYMLJBBEDO-UHFFFAOYSA-N
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
Names and Synonyms
- (5-Chloro-1H-Indol-2-Yl)(4-Methyl-1-Piperazinyl)Methanone Common Name
- JNJ 7777120 Synonym
- Methanone, (5-chloro-1H-indol-2-yl)(4-methyl-1-piperazinyl)- Synonym
- Piperazine, 1-[(5-chloro-1H-indol-2-yl)carbonyl]-4-methyl- Synonym
- (5-Chloro-1H-indol-2-yl)(4-methyl-1-piperazinyl)methanone Synonym
- (5-Chloro-1H-indol-2-yl)(4-methylpiperazin-1-yl)methanone Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 277.76 g/mol | CAS Common Chemistry |
| 277.75500000000005 g/mol | RDKit | |
| 277.755 g/mol | RDKit | |
| 277.752 g/mol | chempirical lib | |
| 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 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3571 | RDKit |
| 0.36 | chempirical lib | |
| Exact Mass | 277.098189812 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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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.
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MW = 277.76 g/mol. Edit any field — others recompute live.
