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Molecule
4-(1-Piperazinyl)-1H-Indole
CAS: 84807-09-0 · C12H15N3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 84807-09-0
- Molecular Formula
- C12H15N3
- Molecular Mass
- 201.27 g/mol
Identifiers
CAS Registry Number
84807-09-0
SMILES
c1cc(N2CCNCC2)c2cc[nH]c2c1
InChI Key
YZKSXUIOKWQABW-UHFFFAOYSA-N
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
Names and Synonyms
- 4-(1-Piperazinyl)-1H-Indole Systematic Name
- 1H-Indole, 4-(1-piperazinyl)- Synonym
- 4-(1-Piperazinyl)-1H-indole Synonym
- 1-(4-Indolyl)piperazine Synonym
- 1-(1H-Indol-4-yl)piperazine Synonym
- 4-(Piperazin-1-yl)-1H-indole Synonym
- 4-(Piperazino)indole Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 201.27 g/mol | CAS Common Chemistry |
| 201.27300000000002 g/mol | RDKit | |
| 201.273 g/mol | RDKit | |
| 202.281 g/mol | chempirical lib | |
| 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 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| Exact Mass | 201.12659748 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
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MW = 201.27 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H15N3.
