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1-ethyl-5-methoxy-2-methyl-1H-indole-3-carboxylic acid

CAS No.:
100372-60-9
Catalog Number:
AG01AA7R
Molecular Formula:
C13H15NO3
Molecular Weight:
233.2631
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Product Description
Catalog Number:
AG01AA7R
Chemical Name:
1-ethyl-5-methoxy-2-methyl-1H-indole-3-carboxylic acid
CAS Number:
100372-60-9
Molecular Formula:
C13H15NO3
Molecular Weight:
233.2631
MDL Number:
MFCD03658998
IUPAC Name:
1-ethyl-5-methoxy-2-methylindole-3-carboxylic acid
InChI:
InChI=1S/C13H15NO3/c1-4-14-8(2)12(13(15)16)10-7-9(17-3)5-6-11(10)14/h5-7H,4H2,1-3H3,(H,15,16)
InChI Key:
FLWUGEDKKNENRR-UHFFFAOYSA-N
SMILES:
COc1ccc2c(c1)c(C(=O)O)c(n2CC)C
Properties
Complexity:
294  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
233.105g/mol
Formal Charge:
0
Heavy Atom Count:
17  
Hydrogen Bond Acceptor Count:
3  
Hydrogen Bond Donor Count:
1  
Isotope Atom Count:
0
Molecular Weight:
233.267g/mol
Monoisotopic Mass:
233.105g/mol
Rotatable Bond Count:
3  
Topological Polar Surface Area:
51.5A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.2  
Literature
Title Journal
Synthesis and SAR studies of 1,4-benzoxazine MenB inhibitors: novel antibacterial agents against Mycobacterium tuberculosis. Bioorganic & medicinal chemistry letters 20101101
Microsphere-based protease assays and screening application for lethal factor and factor Xa. Cytometry. Part A : the journal of the International Society for Analytical Cytology 20060501
Properties