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885273-71-2 | 1H-Indole-2-carboxylicacid, 3-(2-carboxyethenyl)-5-methoxy-, 2-methyl ester
CAS No: 885273-71-2 Catalog No: AG00472B MDL No:MFCD04114769
Product Description
Catalog Number:
AG00472B
Chemical Name:
1H-Indole-2-carboxylicacid, 3-(2-carboxyethenyl)-5-methoxy-, 2-methyl ester
CAS Number:
885273-71-2
Molecular Formula:
C14H13NO5
Molecular Weight:
275.2567
MDL Number:
MFCD04114769
IUPAC Name:
(E)-3-(5-methoxy-2-methoxycarbonyl-1H-indol-3-yl)prop-2-enoic acid
InChI:
InChI=1S/C14H13NO5/c1-19-8-3-5-11-10(7-8)9(4-6-12(16)17)13(15-11)14(18)20-2/h3-7,15H,1-2H3,(H,16,17)/b6-4+
InChI Key:
XYFRHHAYSXIKGH-GQCTYLIASA-N
SMILES:
COc1ccc2c(c1)c(C=CC(=O)O)c([nH]2)C(=O)OC
Properties
Complexity:
408
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
1
Exact Mass:
275.079g/mol
Formal Charge:
0
Heavy Atom Count:
20
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
275.26g/mol
Monoisotopic Mass:
275.079g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
88.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.2
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