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163655-37-6 molecular structure
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3-{[4-(dimethylamino)naphthalen-1-yl]methylidene}-2,3-dihydro-1H-indol-2-one

ChemBase ID: 153157
Molecular Formular: C21H18N2O
Molecular Mass: 314.38042
Monoisotopic Mass: 314.14191321
SMILES and InChIs

SMILES:
CN(C)c1ccc(c2c1cccc2)/C=C/1\c2ccccc2NC1=O
Canonical SMILES:
O=C1Nc2c(/C/1=C\c1ccc(c3c1cccc3)N(C)C)cccc2
InChI:
InChI=1S/C21H18N2O/c1-23(2)20-12-11-14(15-7-3-4-9-17(15)20)13-18-16-8-5-6-10-19(16)22-21(18)24/h3-13H,1-2H3,(H,22,24)
InChIKey:
VFCXONOPGCDDBQ-UHFFFAOYSA-N

Cite this record

CBID:153157 http://www.chembase.cn/molecule-153157.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-{[4-(dimethylamino)naphthalen-1-yl]methylidene}-2,3-dihydro-1H-indol-2-one
IUPAC Traditional name
3-{[4-(dimethylamino)naphthalen-1-yl]methylidene}-1H-indol-2-one
Synonyms
3-(4-Dimethylaminonaphthalen-1-ylmethylene)-1,3-dihydroindol-2-one
MAZ51
CAS Number
163655-37-6
MDL Number
MFCD04036983
PubChem SID
162247297
24724533
PubChem CID
53230017

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
M1695 external link Add to cart Please log in.
Data Source Data ID
PubChem 53230017 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.312146  H Acceptors
H Donor LogD (pH = 5.5) 4.268081 
LogD (pH = 7.4) 4.36137  Log P 4.3627505 
Molar Refractivity 100.6101 cm3 Polarizability 38.234695 Å3
Polar Surface Area 32.34 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
DMSO: soluble11 mg/mL expand Show data source
Apperance
orange solid expand Show data source
European Hazard Symbols
Nature polluting Nature polluting (N) expand Show data source
Harmful Harmful (Xn) expand Show data source
UN Number
3077 expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
9 expand Show data source
Packing Group
3 expand Show data source
Risk Statements
22-37/38-41-51/53 expand Show data source
Safety Statements
26-39-61 expand Show data source
GHS Pictograms
GHS05 expand Show data source
GHS07 expand Show data source
GHS09 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H302-H315-H318-H335-H411 expand Show data source
GHS Precautionary statements
P261-P273-P280-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
RID/ADR
UN 3077 9/PG 3 expand Show data source
Storage Temperature
2-8°C expand Show data source
Purity
≥98% (HPLC) expand Show data source
Empirical Formula (Hill Notation)
C21H18N2O expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - M1695 external link
Biochem/physiol Actions
Cell-permeable VEGFR-3 inhibitor. At low concentration ≥ 5 μM), it specifically blocks VEGF-C- and VEGF-D-induced phosphorylation of VEGFR-3, but not VEGFR-2, in PAE cells. It partially blocks VEGFR-2 phosphorylation only at higher concentrations (50 μM).

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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