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128099-74-1 molecular structure
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1,3-bis(2,3-dihydro-1H-indol-1-yl)propane-1,3-dione

ChemBase ID: 230722
Molecular Formular: C19H18N2O2
Molecular Mass: 306.35842
Monoisotopic Mass: 306.13682783
SMILES and InChIs

SMILES:
N1(C(=O)CC(=O)N2c3c(CC2)cccc3)c2c(CC1)cccc2
Canonical SMILES:
O=C(N1CCc2c1cccc2)CC(=O)N1CCc2c1cccc2
InChI:
InChI=1S/C19H18N2O2/c22-18(20-11-9-14-5-1-3-7-16(14)20)13-19(23)21-12-10-15-6-2-4-8-17(15)21/h1-8H,9-13H2
InChIKey:
PHEUSRFARQHWGC-UHFFFAOYSA-N

Cite this record

CBID:230722 http://www.chembase.cn/molecule-230722.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1,3-bis(2,3-dihydro-1H-indol-1-yl)propane-1,3-dione
IUPAC Traditional name
1,3-bis(2,3-dihydroindol-1-yl)propane-1,3-dione
Synonyms
1,3-Bis-(2,3-dihydro-indol-1-yl)-propane-1,3-dione
CAS Number
128099-74-1
MDL Number
MFCD00139220
PubChem SID
164286632
PubChem CID
2302250

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Enamine
EN300-04099 external link Add to cart Please log in.
Data Source Data ID
PubChem 2302250 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.717848  H Acceptors
H Donor LogD (pH = 5.5) 2.3453956 
LogD (pH = 7.4) 2.3453956  Log P 2.3453956 
Molar Refractivity 88.3934 cm3 Polarizability 33.74178 Å3
Polar Surface Area 40.62 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Hydrophobicity(logP)
2.986 expand Show data source
Purity
95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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