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Molecule
1,1-Dimethylethyl 5-Amino-1H-Indole-1-Carboxylate
CAS: 166104-20-7 · C13H16N2O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 166104-20-7
- Molecular Formula
- C13H16N2O2
- Molecular Mass
- 232.28 g/mol
Identifiers
CAS Registry Number
166104-20-7
SMILES
CC(C)(C)OC(=O)n1ccc2cc(N)ccc21
InChI Key
KYCVRKPFNLCHLL-UHFFFAOYSA-N
InChI
InChI=1S/C13H16N2O2/c1-13(2,3)17-12(16)15-7-6-9-8-10(14)4-5-11(9)15/h4-8H,14H2,1-3H3
Names and Synonyms
- 1,1-Dimethylethyl 5-Amino-1H-Indole-1-Carboxylate Systematic Name
- 1H-Indole-1-carboxylic acid, 5-amino-, 1,1-dimethylethyl ester Synonym
- 1,1-Dimethylethyl 5-amino-1H-indole-1-carboxylate Synonym
- tert-Butyl 5-amino-1H-indole-1-carboxylate Synonym
- 1-(tert-Butoxycarbonyl)indol-5-amine Synonym
- 5-Aminoindole-1-carboxylic acid tert-butyl ester Synonym
- 1-Boc-5-Aminoindole Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 232.28 g/mol | CAS Common Chemistry |
| 232.283 g/mol | RDKit | |
| 233.291 g/mol | chempirical lib | |
| Canonical SMILES | O=C(OC(C)(C)C)N1C=CC=2C=C(N)C=CC21 | CAS Common Chemistry |
| InChI | InChI=1S/C13H16N2O2/c1-13(2,3)17-12(16)15-7-6-9-8-10(14)4-5-11(9)15/h4-8H,14H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=KYCVRKPFNLCHLL-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1,1-Dimethylethyl 5-amino-1H-indole-1-carboxylate | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| 3 | RDKit | |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 57.25 Ų | RDKit |
| LogP | 3.0067000000000004 | RDKit |
| 3.0067 | RDKit | |
| Molar Refractivity | 67.98240000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3077 | RDKit |
| Exact Mass | 232.121177752 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 = 232.28 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C13H16N2O2.
