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Molecule
3-Formyl-1H-Indole-1-Acetic Acid
CAS: 138423-98-0 · C11H9NO3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 138423-98-0
- Molecular Formula
- C11H9NO3
- Molecular Mass
- 203.20 g/mol
Identifiers
CAS Registry Number
138423-98-0
SMILES
O=Cc1cn(CC(=O)O)c2ccccc12
InChI Key
ZUUGBTJTGRTIFK-UHFFFAOYSA-N
InChI
InChI=1S/C11H9NO3/c13-7-8-5-12(6-11(14)15)10-4-2-1-3-9(8)10/h1-5,7H,6H2,(H,14,15)
Names and Synonyms
- 3-Formyl-1H-Indole-1-Acetic Acid Synonym
- 1H-Indole-1-acetic acid, 3-formyl- Synonym
- 3-Formyl-1H-indole-1-acetic acid Synonym
- (3-Formyl-1-indolyl)aceticacid Synonym
- 2-(3-Formyl-1H-indol-1-yl)acetic acid Synonym
- 2-(3-Formylindol-1-yl)acetic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 203.20 g/mol | CAS Common Chemistry |
| 203.197 g/mol | RDKit | |
| 204.205 g/mol | chempirical lib | |
| Canonical SMILES | O=CC1=CN(C=2C=CC=CC12)CC(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C11H9NO3/c13-7-8-5-12(6-11(14)15)10-4-2-1-3-9(8)10/h1-5,7H,6H2,(H,14,15) | CAS Common Chemistry |
| InChI Key | InChIKey=ZUUGBTJTGRTIFK-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3-Formyl-1H-indole-1-acetic acid | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| 2 | RDKit | |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 59.3 Ų | RDKit |
| LogP | 1.5384 | RDKit |
| Molar Refractivity | 54.961300000000016 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0909 | RDKit |
| Exact Mass | 203.058243148 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 203.20 g/mol. Edit any field — others recompute live.
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