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54635-62-0 molecular structure
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5-chloro-2-methyl-3-(1,2,3,6-tetrahydropyridin-4-yl)-1H-indole

ChemBase ID: 127242
Molecular Formular: C14H15ClN2
Molecular Mass: 246.7353
Monoisotopic Mass: 246.09237617
SMILES and InChIs

SMILES:
Clc1cc2c(cc1)[nH]c(C)c2C1=CCNCC1
Canonical SMILES:
Clc1ccc2c(c1)c(C1=CCNCC1)c([nH]2)C
InChI:
InChI=1S/C14H15ClN2/c1-9-14(10-4-6-16-7-5-10)12-8-11(15)2-3-13(12)17-9/h2-4,8,16-17H,5-7H2,1H3
InChIKey:
BPPGPYJBCVXILI-UHFFFAOYSA-N

Cite this record

CBID:127242 http://www.chembase.cn/molecule-127242.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-chloro-2-methyl-3-(1,2,3,6-tetrahydropyridin-4-yl)-1H-indole
IUPAC Traditional name
5-chloro-2-methyl-3-(1,2,3,6-tetrahydropyridin-4-yl)-1H-indole
Synonyms
EMD-386,088
CAS Number
54635-62-0
PubChem SID
162221563
PubChem CID
10131112
Wikipedia Title
EMD-386,088

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 16.276197  H Acceptors
H Donor LogD (pH = 5.5) -0.31130007 
LogD (pH = 7.4) 0.73810595  Log P 2.86974 
Molar Refractivity 73.216 cm3 Polarizability 29.031305 Å3
Polar Surface Area 27.82 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

Wikipedia Wikipedia

REFERENCES

REFERENCES

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PATENTS

PATENTS

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