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Molecule
Indole-3-Propanol
CAS: 3569-21-9 · C11H13NO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 3569-21-9
- Molecular Formula
- C11H13NO
- Molecular Mass
- 175.23 g/mol
Identifiers
CAS Registry Number
3569-21-9
SMILES
OCCCc1c[nH]c2ccccc12
InChI Key
LYPSVQXMCZIRGP-UHFFFAOYSA-N
InChI
InChI=1S/C11H13NO/c13-7-3-4-9-8-12-11-6-2-1-5-10(9)11/h1-2,5-6,8,12-13H,3-4,7H2
Names and Synonyms
- Indole-3-Propanol Common Name
- 1H-Indole-3-propanol Synonym
- Indole-3-propanol Synonym
- Homotryptophol Synonym
- 3-(1H-Indol-3-yl)-1-propanol Synonym
- 3-(3-Hydroxypropyl)indole Synonym
- 3-(3-Hydroxypropyl)-1H-indole Synonym
- 3-(3-Indolyl)-1-propanol Synonym
- 3-(1H-Indol-3-yl)propanol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 175.23 g/mol | CAS Common Chemistry |
| 175.231 g/mol | RDKit | |
| 176.239 g/mol | chempirical lib | |
| Canonical SMILES | OCCCC1=CNC=2C=CC=CC21 | CAS Common Chemistry |
| InChI | InChI=1S/C11H13NO/c13-7-3-4-9-8-12-11-6-2-1-5-10(9)11/h1-2,5-6,8,12-13H,3-4,7H2 | CAS Common Chemistry |
| InChI Key | InChIKey=LYPSVQXMCZIRGP-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 0 °C | CAS Common Chemistry |
| Name | Indole-3-propanol | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 36.019999999999996 Ų | RDKit |
| 36.02 Ų | RDKit | |
| LogP | 2.0927999999999995 | RDKit |
| 2.0928 | RDKit | |
| 2.15 | chempirical lib | |
| Molar Refractivity | 53.70550000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2727 | RDKit |
| Exact Mass | 175.099714036 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 |
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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 = 175.23 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C11H13NO.
