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347319-95-3 molecular structure
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2-(3-formyl-1H-indol-1-yl)-N-(furan-2-ylmethyl)acetamide

ChemBase ID: 11363
Molecular Formular: C16H14N2O3
Molecular Mass: 282.29396
Monoisotopic Mass: 282.10044232
SMILES and InChIs

SMILES:
c1ccc2c(c1)c(cn2CC(=O)NCc1occc1)C=O
Canonical SMILES:
O=Cc1cn(c2c1cccc2)CC(=O)NCc1ccco1
InChI:
InChI=1S/C16H14N2O3/c19-11-12-9-18(15-6-2-1-5-14(12)15)10-16(20)17-8-13-4-3-7-21-13/h1-7,9,11H,8,10H2,(H,17,20)
InChIKey:
SIMWOBHMICDZEH-UHFFFAOYSA-N

Cite this record

CBID:11363 http://www.chembase.cn/molecule-11363.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(3-formyl-1H-indol-1-yl)-N-(furan-2-ylmethyl)acetamide
IUPAC Traditional name
2-(3-formylindol-1-yl)-N-(furan-2-ylmethyl)acetamide
Synonyms
2-(3-Formyl-indol-1-yl)-N-furan-2-ylmethyl-acetamide
CAS Number
347319-95-3
MDL Number
MFCD02373744
PubChem SID
160974670
PubChem CID
787847

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
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Data Source Data ID
PubChem 787847 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.0057535  H Acceptors
H Donor LogD (pH = 5.5) 1.6876228 
LogD (pH = 7.4) 1.6876218  Log P 1.6876228 
Molar Refractivity 78.4322 cm3 Polarizability 30.616371 Å3
Polar Surface Area 64.24 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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