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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
Names and Synonyms:
3-(4-Piperidinyl)-1H-Indole
1H-Indole, 3-(4-piperidinyl)-
Indole, 3-(4-piperidyl)-
3-(4-Piperidinyl)-1H-indole
3-(4-Piperidyl)indole
4-(1H-Indol-3-yl)piperidine
RU 22424
4-(3-Indolyl)piperidine
3-(Piperidin-4-yl)indole
3-(4-Piperidyl)-1H-indole
Identifiers:
SMILES:
c1ccc2c(C3CCNCC3)c[nH]c2c1
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
Key Properties
Melting Point
222-224 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
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 | 200.29 g/mol | CAS Common Chemistry |
| 200.285 g/mol | RDKit | |
| 200.131348512 g/mol | RDKit | |
| 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 |
| Molar Refractivity | 63.143400000000035 | RDKit |
