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100394-23-8 | 1H-Indole-3-propanoic acid, 2-carboxy-5-methoxy-
CAS No: 100394-23-8 Catalog No: AG0001W9 MDL No:
Product Description
Catalog Number:
AG0001W9
Chemical Name:
1H-Indole-3-propanoic acid, 2-carboxy-5-methoxy-
CAS Number:
100394-23-8
Molecular Formula:
C13H13NO5
Molecular Weight:
263.2460
IUPAC Name:
3-(2-carboxyethyl)-5-methoxy-1H-indole-2-carboxylic acid
InChI:
InChI=1S/C13H13NO5/c1-19-7-2-4-10-9(6-7)8(3-5-11(15)16)12(14-10)13(17)18/h2,4,6,14H,3,5H2,1H3,(H,15,16)(H,17,18)
InChI Key:
GOWUBWYAUQFOOY-UHFFFAOYSA-N
SMILES:
COc1cc2c(CCC(=O)O)c([nH]c2cc1)C(=O)O
Properties
Complexity:
359
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
263.079g/mol
Formal Charge:
0
Heavy Atom Count:
19
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
3
Isotope Atom Count:
0
Molecular Weight:
263.249g/mol
Monoisotopic Mass:
263.079g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
99.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.6
Literature
| Title | Journal |
|---|---|
| Design and synthesis of novel inhibitors of human kynurenine aminotransferase-I. | Bioorganic & medicinal chemistry letters 20120215 |
| 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 |
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