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443729-67-7 molecular structure
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1-{4-iodo-1H-pyrrolo[2,3-b]pyridin-1-yl}ethan-1-one

ChemBase ID: 112982
Molecular Formular: C9H7IN2O
Molecular Mass: 286.06915
Monoisotopic Mass: 285.96031085
SMILES and InChIs

SMILES:
n1(c2c(cc1)c(ccn2)I)C(=O)C
Canonical SMILES:
Ic1ccnc2c1ccn2C(=O)C
InChI:
InChI=1S/C9H7IN2O/c1-6(13)12-5-3-7-8(10)2-4-11-9(7)12/h2-5H,1H3
InChIKey:
SDDUGTXURCFAKQ-UHFFFAOYSA-N

Cite this record

CBID:112982 http://www.chembase.cn/molecule-112982.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-{4-iodo-1H-pyrrolo[2,3-b]pyridin-1-yl}ethan-1-one
IUPAC Traditional name
1-{4-iodopyrrolo[2,3-b]pyridin-1-yl}ethanone
Synonyms
4-Iodo-1-acetyl-7-azaindole
CAS Number
443729-67-7
PubChem SID
162097591
PubChem CID
11266132

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price
Key Organics
HG-0221 external link Add to cart Please log in.
Data Source Data ID
PubChem 11266132 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 19.824915  H Acceptors
H Donor LogD (pH = 5.5) 1.4705496 
LogD (pH = 7.4) 1.470551  Log P 1.470551 
Molar Refractivity 57.573 cm3 Polarizability 22.87583 Å3
Polar Surface Area 34.89 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Melting Point
138 - 139 °C expand Show data source
Purity
>97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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