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Semaxinib
CAS: 204005-46-9 | C15H14N2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
204005-46-9
Molecular Formula:
C15H14N2O
Molecular Mass:
238.29 g/mol
Names and Synonyms:
Semaxinib
2H-Indol-2-one, 3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylene]-1,3-dihydro-
3-[(3,5-Dimethyl-1H-pyrrol-2-yl)methylene]-1,3-dihydro-2H-indol-2-one
SU 5416
Sugen 5416
Semoxind
NSC 696819
3-[(3,5-Dimethylpyrrol-2-yl)methylene]indolin-2-one
3-(3,5-Dimethyl-1H-pyrrol-2-ylmethylene)-1,3-dihydroindol-2-one
Semaxinib
VEGFR2 receptor tyrosine kinase III
Identifiers:
SMILES:
Cc1cc(C)c(C=C2C(O)=Nc3ccccc32)[nH]1
InChI:
InChI=1S/C15H14N2O/c1-9-7-10(2)16-14(9)8-12-11-5-3-4-6-13(11)17-15(12)18/h3-8,16H,1-2H3,(H,17,18)
Key Properties
Melting Point
226-228 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
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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 |
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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 | 238.29 g/mol | CAS Common Chemistry |
| 238.29000000000002 g/mol | RDKit | |
| 238.110613068 g/mol | RDKit | |
| Canonical SMILES | O=C1NC=2C=CC=CC2C1=CC=3NC(=CC3C)C | CAS Common Chemistry |
| InChI | InChI=1S/C15H14N2O/c1-9-7-10(2)16-14(9)8-12-11-5-3-4-6-13(11)17-15(12)18/h3-8,16H,1-2H3,(H,17,18) | CAS Common Chemistry |
| InChI Key | InChIKey=WUWDLXZGHZSWQZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 226-228 °C | CAS Common Chemistry |
| Name | Semaxinib | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 48.38 Ų | RDKit |
| LogP | 3.773740000000002 | RDKit |
| Molar Refractivity | 74.30350000000003 | RDKit |
