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164280471 molecular structure
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(3Z)-6-chloro-3-[(6-methoxy-1H-indol-3-yl)methylidene]-2,3-dihydro-1H-indol-2-one

ChemBase ID: 224561
Molecular Formular: C18H13ClN2O2
Molecular Mass: 324.76102
Monoisotopic Mass: 324.06655535
SMILES and InChIs

SMILES:
C\1(=C/c2c3c([nH]c2)cc(cc3)OC)/C(=O)Nc2c1ccc(c2)Cl
Canonical SMILES:
COc1ccc2c(c1)[nH]cc2/C=C/1\C(=O)Nc2c1ccc(c2)Cl
InChI:
InChI=1S/C18H13ClN2O2/c1-23-12-3-5-13-10(9-20-16(13)8-12)6-15-14-4-2-11(19)7-17(14)21-18(15)22/h2-9,20H,1H3,(H,21,22)/b15-6-
InChIKey:
VJRYJOKQCULPTN-UUASQNMZSA-N

Cite this record

CBID:224561 http://www.chembase.cn/molecule-224561.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(3Z)-6-chloro-3-[(6-methoxy-1H-indol-3-yl)methylidene]-2,3-dihydro-1H-indol-2-one
IUPAC Traditional name
(3Z)-6-chloro-3-[(6-methoxy-1H-indol-3-yl)methylidene]-1H-indol-2-one
PubChem SID
164280471
PubChem CID
52905090

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 52905090 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.102001  H Acceptors
H Donor LogD (pH = 5.5) 3.8103645 
LogD (pH = 7.4) 3.8102837  Log P 3.8103654 
Molar Refractivity 92.0858 cm3 Polarizability 35.394566 Å3
Polar Surface Area 54.12 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Classification
Derivatives & analogs of Natural Compounds expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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