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Indole-3-Carbinol
CAS: 700-06-1 | C9H9NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
700-06-1
Molecular Formula:
C9H9NO
Molecular Mass:
147.18 g/mol
Names and Synonyms:
Indole-3-Carbinol
1H-Indole-3-methanol
Indole-3-methanol
Indole-3-carbinol
3-(Hydroxymethyl)indole
3-Indolylcarbinol
3-Indolylmethanol
NSC 525801
Indinol
1H-Indol-3-ylmethanol
(1H-Indol-3-yl)methanol
Identifiers:
SMILES:
OCc1c[nH]c2ccccc12
InChI:
InChI=1S/C9H9NO/c11-6-7-5-10-9-4-2-1-3-8(7)9/h1-5,10-11H,6H2
Key Properties
Melting Point
90 °C
CAS Common Chemistry
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 | 147.18 g/mol | CAS Common Chemistry |
| 147.17699999999996 g/mol | RDKit | |
| 147.068413908 g/mol | RDKit | |
| 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 |
| LogP | 1.6602 | RDKit |
| Molar Refractivity | 44.22150000000003 | RDKit |
