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Molecule
Indole-3-Carbinol
CAS: 700-06-1 · C9H9NO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 700-06-1
- Molecular Formula
- C9H9NO
- Molecular Mass
- 147.18 g/mol
Identifiers
CAS Registry Number
700-06-1
SMILES
OCc1c[nH]c2ccccc12
InChI Key
IVYPNXXAYMYVSP-UHFFFAOYSA-N
InChI
InChI=1S/C9H9NO/c11-6-7-5-10-9-4-2-1-3-8(7)9/h1-5,10-11H,6H2
Names and Synonyms
- Indole-3-Carbinol Common Name
- 1H-Indole-3-methanol Synonym
- Indole-3-methanol Synonym
- Indole-3-carbinol Synonym
- 3-(Hydroxymethyl)indole Synonym
- 3-Indolylcarbinol Synonym
- 3-Indolylmethanol Synonym
- NSC 525801 Synonym
- Indinol Synonym
- 1H-Indol-3-ylmethanol Synonym
- (1H-Indol-3-yl)methanol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 147.18 g/mol | CAS Common Chemistry |
| 147.17699999999996 g/mol | RDKit | |
| 147.177 g/mol | RDKit | |
| 148.185 g/mol | chempirical lib | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Indole-3-carbinol | CAS Common Chemistry |
| Canonical SMILES | OCC1=CNC=2C=CC=CC21 | CAS Common Chemistry |
| InChI | InChI=1S/C9H9NO/c11-6-7-5-10-9-4-2-1-3-8(7)9/h1-5,10-11H,6H2 | CAS Common Chemistry |
| InChI Key | InChIKey=IVYPNXXAYMYVSP-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 90 °C | CAS Common Chemistry |
| Name | Indole-3-carbinol | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 36.019999999999996 Ų | RDKit |
| 36.02 Ų | RDKit | |
| LogP | 1.6602 | RDKit |
| Molar Refractivity | 44.22150000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1111 | RDKit |
| Exact Mass | 147.068413908 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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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 = 147.18 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H9NO.
