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Molecule
3-(1-Methyl-4-Piperidinyl)-1H-Indol-5-Ol
CAS: 57477-39-1 · C14H18N2O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 57477-39-1
- Molecular Formula
- C14H18N2O
- Molecular Mass
- 230.31 g/mol
Identifiers
CAS Registry Number
57477-39-1
SMILES
CN1CCC(c2c[nH]c3ccc(O)cc23)CC1
InChI Key
WKNFADCGOAHBPG-UHFFFAOYSA-N
InChI
InChI=1S/C14H18N2O/c1-16-6-4-10(5-7-16)13-9-15-14-3-2-11(17)8-12(13)14/h2-3,8-10,15,17H,4-7H2,1H3
Names and Synonyms
- 3-(1-Methyl-4-Piperidinyl)-1H-Indol-5-Ol Systematic Name
- 1H-Indol-5-ol, 3-(1-methyl-4-piperidinyl)- Synonym
- 3-(1-Methyl-4-piperidinyl)-1H-indol-5-ol Synonym
- BRL 54443 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 230.31 g/mol | CAS Common Chemistry |
| 230.31099999999998 g/mol | RDKit | |
| 230.311 g/mol | RDKit | |
| 231.319 g/mol | chempirical lib | |
| Canonical SMILES | OC=1C=CC=2NC=C(C2C1)C3CCN(C)CC3 | CAS Common Chemistry |
| InChI | InChI=1S/C14H18N2O/c1-16-6-4-10(5-7-16)13-9-15-14-3-2-11(17)8-12(13)14/h2-3,8-10,15,17H,4-7H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=WKNFADCGOAHBPG-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3-(1-Methyl-4-piperidinyl)-1H-indol-5-ol | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 39.260000000000005 Ų | RDKit |
| 39.26 Ų | RDKit | |
| LogP | 2.6827000000000005 | RDKit |
| 2.6827 | RDKit | |
| 2.72 | chempirical lib | |
| Molar Refractivity | 69.43550000000003 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4286 | RDKit |
| Exact Mass | 230.141913196 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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 = 230.31 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C14H18N2O.
