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162103556 molecular structure
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methyl 2-[3-(2-aminoethyl)-5-chloro-1H-indol-2-yl]-4-methylpentanoate

ChemBase ID: 71168
Molecular Formular: C17H23ClN2O2
Molecular Mass: 322.82972
Monoisotopic Mass: 322.14480567
SMILES and InChIs

SMILES:
C(=O)(C(CC(C)C)c1[nH]c2c(c1CCN)cc(cc2)Cl)OC
Canonical SMILES:
NCCc1c([nH]c2c1cc(Cl)cc2)C(C(=O)OC)CC(C)C
InChI:
InChI=1S/C17H23ClN2O2/c1-10(2)8-14(17(21)22-3)16-12(6-7-19)13-9-11(18)4-5-15(13)20-16/h4-5,9-10,14,20H,6-8,19H2,1-3H3
InChIKey:
KTQKKWAVSTUTAU-UHFFFAOYSA-N

Cite this record

CBID:71168 http://www.chembase.cn/molecule-71168.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 2-[3-(2-aminoethyl)-5-chloro-1H-indol-2-yl]-4-methylpentanoate
IUPAC Traditional name
methyl 2-[3-(2-aminoethyl)-5-chloro-1H-indol-2-yl]-4-methylpentanoate
Synonyms
2-[3-(2-Amino-ethyl)-5-chloro-1H-indol-2-yl]-4-methyl-pentanoic acid methyl ester
PubChem SID
162103556
PubChem CID
71299858

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
076760 external link Add to cart Please log in.
Data Source Data ID
PubChem 71299858 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.37625  H Acceptors
H Donor LogD (pH = 5.5) 0.5082937 
LogD (pH = 7.4) 1.2789371  Log P 3.5132682 
Molar Refractivity 89.457 cm3 Polarizability 36.177124 Å3
Polar Surface Area 68.11 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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