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3-(1-Methyl-4-Piperidinyl)-1H-Indol-5-Ol
CAS: 57477-39-1 | C14H18N2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
57477-39-1
Molecular Formula:
C14H18N2O
Molecular Mass:
230.31 g/mol
Names and Synonyms:
3-(1-Methyl-4-Piperidinyl)-1H-Indol-5-Ol
1H-Indol-5-ol, 3-(1-methyl-4-piperidinyl)-
3-(1-Methyl-4-piperidinyl)-1H-indol-5-ol
BRL 54443
Identifiers:
SMILES:
CN1CCC(c2c[nH]c3ccc(O)cc23)CC1
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
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 | 230.31 g/mol | CAS Common Chemistry |
| 230.31099999999998 g/mol | RDKit | |
| 230.141913196 g/mol | RDKit | |
| 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 |
| LogP | 2.6827000000000005 | RDKit |
| Molar Refractivity | 69.43550000000003 | RDKit |
