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Molecule
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
Identifiers
CAS Registry Number
1256584-75-4
SMILES
CCc1ccc(C(C)(C)c2[nH]c3cc(C#N)ccc3c2C(=O)OC(C)(C)C)cc1I
InChI Key
QJJFMODIDDQXRV-UHFFFAOYSA-N
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
Names and Synonyms
- 1,1-Dimethylethyl 6-Cyano-2-[1-(4-Ethyl-3-Iodophenyl)-1-Methylethyl]-1H-Indole-3-Carboxylate Systematic Name
- 1H-Indole-3-carboxylic acid, 6-cyano-2-[1-(4-ethyl-3-iodophenyl)-1-methylethyl]-, 1,1-dimethylethyl ester Synonym
- 1,1-Dimethylethyl 6-cyano-2-[1-(4-ethyl-3-iodophenyl)-1-methylethyl]-1H-indole-3-carboxylate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 514.41 g/mol | CAS Common Chemistry |
| 514.4070000000002 g/mol | RDKit | |
| 514.407 g/mol | RDKit | |
| 515.415 g/mol | chempirical lib | |
| 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 |
| 6.4878 | RDKit | |
| Molar Refractivity | 128.84720000000004 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.36 | RDKit |
| Exact Mass | 514.1117261039999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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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.
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MW = 514.41 g/mol. Edit any field — others recompute live.
