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Methyl (3E)-2,3-Dihydro-3-(Methoxyphenylmethylene)-2-Oxo-1H-Indole-6-Carboxylate
CAS: 1168150-46-6 | C18H15NO4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1168150-46-6
Molecular Formula:
C18H15NO4
Molecular Mass:
309.32 g/mol
Names and Synonyms:
Methyl (3E)-2,3-Dihydro-3-(Methoxyphenylmethylene)-2-Oxo-1H-Indole-6-Carboxylate
1H-Indole-6-carboxylic acid, 2,3-dihydro-3-(methoxyphenylmethylene)-2-oxo-, methyl ester, (3E)-
Methyl (3E)-2,3-dihydro-3-(methoxyphenylmethylene)-2-oxo-1H-indole-6-carboxylate
Identifiers:
SMILES:
COC(=O)c1ccc2c(c1)N=C(O)/C2=C(/OC)c1ccccc1
InChI:
InChI=1S/C18H15NO4/c1-22-16(11-6-4-3-5-7-11)15-13-9-8-12(18(21)23-2)10-14(13)19-17(15)20/h3-10H,1-2H3,(H,19,20)/b16-15+
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
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3
2
1
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| 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 |
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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 | 309.32 g/mol | CAS Common Chemistry |
| 309.32099999999997 g/mol | RDKit | |
| 309.10010796 g/mol | RDKit | |
| Canonical SMILES | O=C(OC)C1=CC=C2C(=C1)NC(=O)C2=C(OC)C=3C=CC=CC3 | CAS Common Chemistry |
| InChI | InChI=1S/C18H15NO4/c1-22-16(11-6-4-3-5-7-11)15-13-9-8-12(18(21)23-2)10-14(13)19-17(15)20/h3-10H,1-2H3,(H,19,20)/b16-15+ | CAS Common Chemistry |
| InChI Key | InChIKey=WUVZENIISJMEHI-FOCLMDBBSA-N | CAS Common Chemistry |
| Name | Methyl (3E)-2,3-dihydro-3-(methoxyphenylmethylene)-2-oxo-1H-indole-6-carboxylate | CAS Common Chemistry |
| Heavy Atom Count | 23 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 68.12 Ų | RDKit |
| LogP | 3.589500000000002 | RDKit |
| Molar Refractivity | 87.77030000000002 | RDKit |
