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MFCD00206973 molecular structure
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2-(naphthalen-2-yl)-1H-indole-3-carbaldehyde

ChemBase ID: 74211
Molecular Formular: C19H13NO
Molecular Mass: 271.31262
Monoisotopic Mass: 271.09971404
SMILES and InChIs

SMILES:
[nH]1c2c(cccc2)c(c1c1ccc2c(c1)cccc2)C=O
Canonical SMILES:
O=Cc1c([nH]c2c1cccc2)c1ccc2c(c1)cccc2
InChI:
InChI=1S/C19H13NO/c21-12-17-16-7-3-4-8-18(16)20-19(17)15-10-9-13-5-1-2-6-14(13)11-15/h1-12,20H
InChIKey:
ZQOWXBVNBZTDHA-UHFFFAOYSA-N

Cite this record

CBID:74211 http://www.chembase.cn/molecule-74211.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(naphthalen-2-yl)-1H-indole-3-carbaldehyde
IUPAC Traditional name
2-(naphthalen-2-yl)-1H-indole-3-carbaldehyde
Synonyms
2-(Naphth-2-yl)indole-3-carboxaldehyde
MDL Number
MFCD00206973
PubChem SID
162039130
PubChem CID
623074

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
OR0669 external link Add to cart Please log in.
Data Source Data ID
PubChem 623074 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.52262  H Acceptors
H Donor LogD (pH = 5.5) 4.341213 
LogD (pH = 7.4) 4.3412104  Log P 4.341213 
Molar Refractivity 85.1924 cm3 Polarizability 36.230396 Å3
Polar Surface Area 32.86 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Bioassay(PubChem)
Melting Point
258-260°C expand Show data source
Storage Warning
Irritant expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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