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4-(1-Piperazinyl)-1H-Indole
CAS: 84807-09-0 | C12H15N3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
84807-09-0
Molecular Formula:
C12H15N3
Molecular Mass:
201.27 g/mol
Names and Synonyms:
4-(1-Piperazinyl)-1H-Indole
1H-Indole, 4-(1-piperazinyl)-
4-(1-Piperazinyl)-1H-indole
1-(4-Indolyl)piperazine
1-(1H-Indol-4-yl)piperazine
4-(Piperazin-1-yl)-1H-indole
4-(Piperazino)indole
Identifiers:
SMILES:
c1cc(N2CCNCC2)c2cc[nH]c2c1
InChI:
InChI=1S/C12H15N3/c1-2-11-10(4-5-14-11)12(3-1)15-8-6-13-7-9-15/h1-5,13-14H,6-9H2
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 | 201.27 g/mol | CAS Common Chemistry |
| 201.27300000000002 g/mol | RDKit | |
| 201.12659748 g/mol | RDKit | |
| Canonical SMILES | C=1C=C2NC=CC2=C(C1)N3CCNCC3 | CAS Common Chemistry |
| InChI | InChI=1S/C12H15N3/c1-2-11-10(4-5-14-11)12(3-1)15-8-6-13-7-9-15/h1-5,13-14H,6-9H2 | CAS Common Chemistry |
| InChI Key | InChIKey=YZKSXUIOKWQABW-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-(1-Piperazinyl)-1H-indole | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 31.06 Ų | RDKit |
| LogP | 1.5775 | RDKit |
| Molar Refractivity | 63.38140000000002 | RDKit |
