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1000341-44-5 | 1H-Indole-2,4-dicarboxylic acid, 6-(1,1-dimethylethyl)-, 2,4-dimethyl ester
CAS No: 1000341-44-5 Catalog No: AG0000GJ MDL No:
Product Description
Catalog Number:
AG0000GJ
Chemical Name:
1H-Indole-2,4-dicarboxylic acid, 6-(1,1-dimethylethyl)-, 2,4-dimethyl ester
CAS Number:
1000341-44-5
Molecular Formula:
C16H19NO4
Molecular Weight:
289.3264
IUPAC Name:
6-tert-butyl-2-methoxycarbonyl-1H-indole-4-carboxylic acid
InChI:
InChI=1S/C15H17NO4/c1-15(2,3)8-5-10(13(17)18)9-7-12(14(19)20-4)16-11(9)6-8/h5-7,16H,1-4H3,(H,17,18)
InChI Key:
XJWBRMPYWLTUCB-UHFFFAOYSA-N
SMILES:
COC(=O)c1[nH]c2c(c1)c(cc(c2)C(C)(C)C)C(=O)OC
Properties
Complexity:
401
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
275.116g/mol
Formal Charge:
0
Heavy Atom Count:
20
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
275.304g/mol
Monoisotopic Mass:
275.116g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
79.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.4
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