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164266045 molecular structure
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5-chloro-3-hydroxy-1-methyl-3-(2-methyl-1H-indol-3-yl)-2,3-dihydro-1H-indol-2-one

ChemBase ID: 210135
Molecular Formular: C18H15ClN2O2
Molecular Mass: 326.7769
Monoisotopic Mass: 326.08220541
SMILES and InChIs

SMILES:
C1(c2c([nH]c3c2cccc3)C)(C(=O)N(c2c1cc(cc2)Cl)C)O
Canonical SMILES:
Clc1ccc2c(c1)C(O)(C(=O)N2C)c1c(C)[nH]c2c1cccc2
InChI:
InChI=1S/C18H15ClN2O2/c1-10-16(12-5-3-4-6-14(12)20-10)18(23)13-9-11(19)7-8-15(13)21(2)17(18)22/h3-9,20,23H,1-2H3
InChIKey:
POJOWDCSLKXINK-UHFFFAOYSA-N

Cite this record

CBID:210135 http://www.chembase.cn/molecule-210135.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-chloro-3-hydroxy-1-methyl-3-(2-methyl-1H-indol-3-yl)-2,3-dihydro-1H-indol-2-one
IUPAC Traditional name
5-chloro-3-hydroxy-1-methyl-3-(2-methyl-1H-indol-3-yl)indol-2-one
PubChem SID
164266045
PubChem CID
4354990

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 4354990 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.247227  H Acceptors
H Donor LogD (pH = 5.5) 2.7850366 
LogD (pH = 7.4) 2.7849755  Log P 2.7850373 
Molar Refractivity 89.8583 cm3 Polarizability 35.33982 Å3
Polar Surface Area 56.33 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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