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936711-51-2 molecular structure
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methyl 3-(2-fluorocyclohexyl)-1H-indole-6-carboxylate

ChemBase ID: 799458
Molecular Formular: C16H18FNO2
Molecular Mass: 275.3180232
Monoisotopic Mass: 275.13215704
SMILES and InChIs

SMILES:
c1c(c2ccc(cc2[nH]1)C(=O)OC)C1C(CCCC1)F
Canonical SMILES:
COC(=O)c1ccc2c(c1)[nH]cc2C1CCCCC1F
InChI:
InChI=1S/C16H18FNO2/c1-20-16(19)10-6-7-12-13(9-18-15(12)8-10)11-4-2-3-5-14(11)17/h6-9,11,14,18H,2-5H2,1H3
InChIKey:
FLVIVLNSOAYNIT-UHFFFAOYSA-N

Cite this record

CBID:799458 http://www.chembase.cn/molecule-799458.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 3-(2-fluorocyclohexyl)-1H-indole-6-carboxylate
IUPAC Traditional name
methyl 3-(2-fluorocyclohexyl)-1H-indole-6-carboxylate
Synonyms
trans-methyl 3-(2-fluorocyclohexyl)-1H-indole-6-carboxylate
CAS Number
936711-51-2

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O14055 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O14055 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.885817  H Acceptors
H Donor LogD (pH = 5.5) 3.772801 
LogD (pH = 7.4) 3.772801  Log P 3.772801 
Molar Refractivity 75.2618 cm3 Polarizability 29.871702 Å3
Polar Surface Area 42.09 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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