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Orantinib
CAS: 252916-29-3 | C18H18N2O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
252916-29-3
Molecular Formula:
C18H18N2O3
Molecular Mass:
310.35 g/mol
Names and Synonyms:
Orantinib
1H-Pyrrole-3-propanoic acid, 5-[(1,2-dihydro-2-oxo-3H-indol-3-ylidene)methyl]-2,4-dimethyl-
5-[(1,2-Dihydro-2-oxo-3H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-propanoic acid
SU 6668
3-[2,4-Dimethyl-5-[(2-oxo-1,2-dihydro-3H-indol-3-ylidene)methyl]-1H-pyrrol-3-yl]propionic acid
TSU 68
3-[4-(2-Carboxyethyl)-3,5-dimethylpyrrol-2-methylidenyl]-2-indolinone
NSC 702827
3-[2,4-Dimethyl-5-(2-oxo-1,2-dihydroindol-3-ylidenemethyl)-1H-pyrrol-3-yl]propionic acid
Orantinib
Identifiers:
SMILES:
Cc1[nH]c(C=C2C(O)=Nc3ccccc32)c(C)c1CCC(=O)O
InChI:
InChI=1S/C18H18N2O3/c1-10-12(7-8-17(21)22)11(2)19-16(10)9-14-13-5-3-4-6-15(13)20-18(14)23/h3-6,9,19H,7-8H2,1-2H3,(H,20,23)(H,21,22)
Key Properties
Melting Point
252-254 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
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 |
|---|
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 | 310.35 g/mol | CAS Common Chemistry |
| 310.35300000000007 g/mol | RDKit | |
| 310.1317424359999 g/mol | RDKit | |
| Canonical SMILES | O=C(O)CCC1=C(NC(C=C2C(=O)NC=3C=CC=CC32)=C1C)C | CAS Common Chemistry |
| InChI | InChI=1S/C18H18N2O3/c1-10-12(7-8-17(21)22)11(2)19-16(10)9-14-13-5-3-4-6-15(13)20-18(14)23/h3-6,9,19H,7-8H2,1-2H3,(H,20,23)(H,21,22) | CAS Common Chemistry |
| InChI Key | InChIKey=NHFDRBXTEDBWCZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 252-254 °C | CAS Common Chemistry |
| Name | Orantinib | CAS Common Chemistry |
| Heavy Atom Count | 23 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 85.67999999999999 Ų | RDKit |
| LogP | 3.7909400000000018 | RDKit |
| Molar Refractivity | 90.26030000000006 | RDKit |
