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167954-14-5 molecular structure
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3-[(4-nitrophenyl)amino]-1H-indole-2-carbaldehyde

ChemBase ID: 311393
Molecular Formular: C15H11N3O3
Molecular Mass: 281.26614
Monoisotopic Mass: 281.08004123
SMILES and InChIs

SMILES:
c1(c([nH]c2c1cccc2)C=O)Nc1ccc([N+](=O)[O-])cc1
Canonical SMILES:
O=Cc1[nH]c2c(c1Nc1ccc(cc1)[N+](=O)[O-])cccc2
InChI:
InChI=1S/C15H11N3O3/c19-9-14-15(12-3-1-2-4-13(12)17-14)16-10-5-7-11(8-6-10)18(20)21/h1-9,16-17H
InChIKey:
FFUSCPQVEJMTEU-UHFFFAOYSA-N

Cite this record

CBID:311393 http://www.chembase.cn/molecule-311393.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-[(4-nitrophenyl)amino]-1H-indole-2-carbaldehyde
IUPAC Traditional name
3-[(4-nitrophenyl)amino]-1H-indole-2-carbaldehyde
Synonyms
3-[(4-nitrophenyl)amino]-1H-indole-2-carbaldehyde
CAS Number
167954-14-5
MDL Number
MFCD02053268

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 4.3844213  LogD (pH = 7.4) 4.3844213 
Log P 4.3844213  Molar Refractivity 78.4127 cm3
Polarizability 30.015186 Å3 Polar Surface Area 88.03 Å2

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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