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Molecule
Indole-3-Acetone
CAS: 1201-26-9 · C11H11NO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1201-26-9
- Molecular Formula
- C11H11NO
- Molecular Mass
- 173.22 g/mol
Identifiers
CAS Registry Number
1201-26-9
SMILES
CC(=O)Cc1c[nH]c2ccccc12
InChI Key
LDVHYJKRIKBISQ-UHFFFAOYSA-N
InChI
InChI=1S/C11H11NO/c1-8(13)6-9-7-12-11-5-3-2-4-10(9)11/h2-5,7,12H,6H2,1H3
Names and Synonyms
- Indole-3-Acetone Common Name
- 2-Propanone, 1-(1H-indol-3-yl)- Synonym
- 2-Propanone, 1-indol-3-yl- Synonym
- 2-Propanone, indol-3-yl- Synonym
- 1-(1H-Indol-3-yl)-2-propanone Synonym
- Indole-3-acetone Synonym
- Indol-3-yl-2-propanone Synonym
- 3-(2-Oxopropyl)indole Synonym
- 3-Indolylacetone Synonym
- 3-Acetonylindole Synonym
- (1H-Indol-3-yl)acetone Synonym
- NSC 100751 Synonym
- 1-(1H-Indol-3-yl)propan-2-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 173.22 g/mol | CAS Common Chemistry |
| 173.215 g/mol | RDKit | |
| 174.223 g/mol | chempirical lib | |
| Canonical SMILES | O=C(C)CC1=CNC=2C=CC=CC21 | CAS Common Chemistry |
| InChI | InChI=1S/C11H11NO/c1-8(13)6-9-7-12-11-5-3-2-4-10(9)11/h2-5,7,12H,6H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=LDVHYJKRIKBISQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 116 °C | CAS Common Chemistry |
| Name | Indole-3-acetone | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 32.86 Ų | RDKit |
| LogP | 2.2994000000000003 | RDKit |
| 2.2994 | RDKit | |
| Molar Refractivity | 52.683700000000016 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1818 | RDKit |
| Exact Mass | 173.084063972 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 = 173.22 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C11H11NO.
