Home > Compound List > Compound details
204005-46-9 molecular structure
click picture or here to close

3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-2,3-dihydro-1H-indol-2-one

ChemBase ID: 153756
Molecular Formular: C15H14N2O
Molecular Mass: 238.28446
Monoisotopic Mass: 238.11061308
SMILES and InChIs

SMILES:
Cc1cc([nH]c1/C=C\1/c2ccccc2NC1=O)C
Canonical SMILES:
O=C1Nc2c(/C/1=C/c1[nH]c(cc1C)C)cccc2
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)
InChIKey:
WUWDLXZGHZSWQZ-UHFFFAOYSA-N

Cite this record

CBID:153756 http://www.chembase.cn/molecule-153756.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-2,3-dihydro-1H-indol-2-one
(3Z)-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-2,3-dihydro-1H-indol-2-one
IUPAC Traditional name
3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-1H-indol-2-one
semaxanib
Synonyms
1,3-Dihydro-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylene]-2H-indol-2-one
SU 5416
Semaxanib (SU5416)
CAS Number
204005-46-9
194413-58-6
MDL Number
MFCD01940922
PubChem SID
24278606
162247895
PubChem CID
5329098

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 5329098 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.290427  H Acceptors
H Donor LogD (pH = 5.5) 2.9780974 
LogD (pH = 7.4) 2.978045  Log P 2.9780982 
Molar Refractivity 74.5585 cm3 Polarizability 27.052265 Å3
Polar Surface Area 44.89 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Pharmacology Properties Product Information Bioassay(PubChem)
Solubility
H2O: insoluble expand Show data source
Apperance
yellow to yellow orange expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-36 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Storage Temperature
-20°C expand Show data source
Target
VEGFR expand Show data source
Gene Information
human ... EGFR(1956), FLT1(2321), IGFBP1(3484), IL2(3558), KDR(3791), PDGFRB(5159)mouse ... Flt1(14254), Kdr(16542) expand Show data source
Purity
≥98% (HPLC) expand Show data source
Salt Data
Free Base expand Show data source
Empirical Formula (Hill Notation)
C15H14N2O expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - S8442 external link
Biochem/physiol Actions
SU 5416 is a vascular endothelial growth factor (VEGF) receptor protein tyrosine kinase 1/2 inhibitor.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle