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1,1-Dimethylethyl 6-Cyano-2-[1-(4-Ethyl-3-Iodophenyl)-1-Methylethyl]-1H-Indole-3-Carboxylate
CAS: 1256584-75-4 | C25H27IN2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1256584-75-4
Molecular Formula:
C25H27IN2O2
Molecular Mass:
514.41 g/mol
Names and Synonyms:
1,1-Dimethylethyl 6-Cyano-2-[1-(4-Ethyl-3-Iodophenyl)-1-Methylethyl]-1H-Indole-3-Carboxylate
1H-Indole-3-carboxylic acid, 6-cyano-2-[1-(4-ethyl-3-iodophenyl)-1-methylethyl]-, 1,1-dimethylethyl ester
1,1-Dimethylethyl 6-cyano-2-[1-(4-ethyl-3-iodophenyl)-1-methylethyl]-1H-indole-3-carboxylate
Identifiers:
SMILES:
CCc1ccc(C(C)(C)c2[nH]c3cc(C#N)ccc3c2C(=O)OC(C)(C)C)cc1I
InChI:
InChI=1S/C25H27IN2O2/c1-7-16-9-10-17(13-19(16)26)25(5,6)22-21(23(29)30-24(2,3)4)18-11-8-15(14-27)12-20(18)28-22/h8-13,28H,7H2,1-6H3
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
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6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
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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 | 514.41 g/mol | CAS Common Chemistry |
| 514.4070000000002 g/mol | RDKit | |
| 514.1117261039999 g/mol | RDKit | |
| Canonical SMILES | N#CC=1C=CC2=C(C1)NC(=C2C(=O)OC(C)(C)C)C(C3=CC=C(C(I)=C3)CC)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C25H27IN2O2/c1-7-16-9-10-17(13-19(16)26)25(5,6)22-21(23(29)30-24(2,3)4)18-11-8-15(14-27)12-20(18)28-22/h8-13,28H,7H2,1-6H3 | CAS Common Chemistry |
| InChI Key | InChIKey=QJJFMODIDDQXRV-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1,1-Dimethylethyl 6-cyano-2-[1-(4-ethyl-3-iodophenyl)-1-methylethyl]-1H-indole-3-carboxylate | CAS Common Chemistry |
| Heavy Atom Count | 30 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 65.88 Ų | RDKit |
| LogP | 6.487780000000005 | RDKit |
| Molar Refractivity | 128.84720000000004 | RDKit |
