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530121-56-3 molecular structure
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N-cyclopropyl-2-(3-formyl-1H-indol-1-yl)acetamide

ChemBase ID: 16664
Molecular Formular: C14H14N2O2
Molecular Mass: 242.27316
Monoisotopic Mass: 242.1055277
SMILES and InChIs

SMILES:
c12c(c(cn1CC(=O)NC1CC1)C=O)cccc2
Canonical SMILES:
O=Cc1cn(c2c1cccc2)CC(=O)NC1CC1
InChI:
InChI=1S/C14H14N2O2/c17-9-10-7-16(8-14(18)15-11-5-6-11)13-4-2-1-3-12(10)13/h1-4,7,9,11H,5-6,8H2,(H,15,18)
InChIKey:
ZEKGIGQHDYZTCG-UHFFFAOYSA-N

Cite this record

CBID:16664 http://www.chembase.cn/molecule-16664.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-cyclopropyl-2-(3-formyl-1H-indol-1-yl)acetamide
IUPAC Traditional name
N-cyclopropyl-2-(3-formylindol-1-yl)acetamide
Synonyms
N-cyclopropyl-2-(3-formyl-1H-indol-1-yl)acetamide
N-Cyclopropyl-2-(3-formyl-indol-1-yl)-acetamide
CAS Number
530121-56-3
MDL Number
MFCD03563191
PubChem SID
160979971
PubChem CID
713483

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 713483 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.291038  H Acceptors
H Donor LogD (pH = 5.5) 1.3684676 
LogD (pH = 7.4) 1.3684676  Log P 1.3684676 
Molar Refractivity 68.6399 cm3 Polarizability 27.119003 Å3
Polar Surface Area 51.1 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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