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590390-88-8 molecular structure
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2-(pyridin-4-yl)-1H-indole-3-carbaldehyde

ChemBase ID: 73485
Molecular Formular: C14H10N2O
Molecular Mass: 222.242
Monoisotopic Mass: 222.07931295
SMILES and InChIs

SMILES:
[nH]1c(c(c2c1cccc2)C=O)c1ccncc1
Canonical SMILES:
O=Cc1c([nH]c2c1cccc2)c1ccncc1
InChI:
InChI=1S/C14H10N2O/c17-9-12-11-3-1-2-4-13(11)16-14(12)10-5-7-15-8-6-10/h1-9,16H
InChIKey:
NXHOIBQSZZQGPK-UHFFFAOYSA-N

Cite this record

CBID:73485 http://www.chembase.cn/molecule-73485.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(pyridin-4-yl)-1H-indole-3-carbaldehyde
IUPAC Traditional name
2-(pyridin-4-yl)-1H-indole-3-carbaldehyde
Synonyms
2-Pyridin-4-yl-1H-indole-3-carboxaldehyde
CAS Number
590390-88-8
MDL Number
MFCD05181013
PubChem SID
162038404
PubChem CID
2771713

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
OR01586 external link Add to cart Please log in.
Data Source Data ID
PubChem 2771713 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.455833  H Acceptors
H Donor LogD (pH = 5.5) 2.0571225 
LogD (pH = 7.4) 2.1329784  Log P 2.1340642 
Molar Refractivity 66.5853 cm3 Polarizability 27.599178 Å3
Polar Surface Area 45.75 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
Toxic expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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