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61922-00-7 molecular structure
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2-(3-formyl-2-methyl-1H-indol-1-yl)acetamide

ChemBase ID: 16074
Molecular Formular: C12H12N2O2
Molecular Mass: 216.23588
Monoisotopic Mass: 216.08987763
SMILES and InChIs

SMILES:
n1(c(c(c2c1cccc2)C=O)C)CC(=O)N
Canonical SMILES:
O=Cc1c(C)n(c2c1cccc2)CC(=O)N
InChI:
InChI=1S/C12H12N2O2/c1-8-10(7-15)9-4-2-3-5-11(9)14(8)6-12(13)16/h2-5,7H,6H2,1H3,(H2,13,16)
InChIKey:
YPMNUMFCLRBFHC-UHFFFAOYSA-N

Cite this record

CBID:16074 http://www.chembase.cn/molecule-16074.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(3-formyl-2-methyl-1H-indol-1-yl)acetamide
IUPAC Traditional name
2-(3-formyl-2-methylindol-1-yl)acetamide
Synonyms
2-(3-formyl-2-methyl-1H-indol-1-yl)acetamide
2-(3-Formyl-2-methyl-indol-1-yl)-acetamide
CAS Number
61922-00-7
MDL Number
MFCD02197474
PubChem SID
160979381
PubChem CID
599137

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 599137 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.996967  H Acceptors
H Donor LogD (pH = 5.5) 0.87878823 
LogD (pH = 7.4) 0.87878823  Log P 0.87878823 
Molar Refractivity 61.6817 cm3 Polarizability 24.084003 Å3
Polar Surface Area 65.09 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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