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136247-72-8 molecular structure
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(3R)-5-methoxy-1'-methyl-1,2-dihydrospiro[indole-3,3'-pyrrolidine]-2-one

ChemBase ID: 127722
Molecular Formular: C13H16N2O2
Molecular Mass: 232.27834
Monoisotopic Mass: 232.12117776
SMILES and InChIs

SMILES:
O=C1Nc2c(cc(OC)cc2)[C@@]21CN(C)CC2
Canonical SMILES:
COc1ccc2c(c1)[C@@]1(CCN(C1)C)C(=O)N2
InChI:
InChI=1S/C13H16N2O2/c1-15-6-5-13(8-15)10-7-9(17-2)3-4-11(10)14-12(13)16/h3-4,7H,5-6,8H2,1-2H3,(H,14,16)/t13-/m0/s1
InChIKey:
RVOLLKGLJIUGLG-ZDUSSCGKSA-N

Cite this record

CBID:127722 http://www.chembase.cn/molecule-127722.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(3R)-5-methoxy-1'-methyl-1,2-dihydrospiro[indole-3,3'-pyrrolidine]-2-one
IUPAC Traditional name
horsfiline
Synonyms
Horsfiline
CAS Number
136247-72-8
PubChem SID
162222040
PubChem CID
11042617
Chemspider ID
9217785
Wikipedia Title
Horsfiline

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.628486  H Acceptors
H Donor LogD (pH = 5.5) -2.014319 
LogD (pH = 7.4) -0.29236883  Log P 0.967822 
Molar Refractivity 66.8935 cm3 Polarizability 25.155289 Å3
Polar Surface Area 41.57 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Bioassay(PubChem)
Melting Point
125-126 °C expand Show data source

DETAILS

DETAILS

Wikipedia Wikipedia

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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