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3-(4-Piperidinyl)-1H-Indole
CAS: 17403-09-7 | C13H16N2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 17403-09-7
- Molecular Formula
- C13H16N2
- Molecular Mass
- 200.29 g/mol
Identifiers
CAS Registry Number
17403-09-7
SMILES
c1ccc2c(C3CCNCC3)c[nH]c2c1
InChI Key
KAIRZPVWWIMPFT-UHFFFAOYSA-N
InChI
InChI=1S/C13H16N2/c1-2-4-13-11(3-1)12(9-15-13)10-5-7-14-8-6-10/h1-4,9-10,14-15H,5-8H2
Names and Synonyms
- 3-(4-Piperidinyl)-1H-Indole Synonym
- 1H-Indole, 3-(4-piperidinyl)- Synonym
- Indole, 3-(4-piperidyl)- Synonym
- 3-(4-Piperidinyl)-1H-indole Synonym
- 3-(4-Piperidyl)indole Synonym
- 4-(1H-Indol-3-yl)piperidine Synonym
- RU 22424 Synonym
- 4-(3-Indolyl)piperidine Synonym
- 3-(Piperidin-4-yl)indole Synonym
- 3-(4-Piperidyl)-1H-indole Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 200.29 g/mol | CAS Common Chemistry |
| 200.285 g/mol | RDKit | |
| 201.293 g/mol | chempirical lib | |
| Canonical SMILES | C=1C=CC2=C(C1)NC=C2C3CCNCC3 | CAS Common Chemistry |
| InChI | InChI=1S/C13H16N2/c1-2-4-13-11(3-1)12(9-15-13)10-5-7-14-8-6-10/h1-4,9-10,14-15H,5-8H2 | CAS Common Chemistry |
| InChI Key | InChIKey=KAIRZPVWWIMPFT-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 222-224 °C | CAS Common Chemistry |
| Name | 3-(4-Piperidinyl)-1H-indole | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 27.82 Ų | RDKit |
| LogP | 2.6349 | RDKit |
| 2.61 | chempirical lib | |
| Molar Refractivity | 63.143400000000035 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3846 | RDKit |
| Exact Mass | 200.131348512 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.
External Resources
Related
Related molecules
Other compounds with formula C13H16N2.
