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159054-14-5 | 1H-Indole-2-carboxylic acid, 3-[(1E)-2-carboxyethenyl]-4,6-dichloro-, 2-ethyl ester
CAS No: 159054-14-5 Catalog No: AG001QFO MDL No:MFCD04114763
Product Description
Catalog Number:
AG001QFO
Chemical Name:
1H-Indole-2-carboxylic acid, 3-[(1E)-2-carboxyethenyl]-4,6-dichloro-, 2-ethyl ester
CAS Number:
159054-14-5
Molecular Formula:
C14H11Cl2NO4
Molecular Weight:
328.1474
MDL Number:
MFCD04114763
IUPAC Name:
(E)-3-(4,6-dichloro-2-ethoxycarbonyl-1H-indol-3-yl)prop-2-enoic acid
InChI:
InChI=1S/C14H11Cl2NO4/c1-2-21-14(20)13-8(3-4-11(18)19)12-9(16)5-7(15)6-10(12)17-13/h3-6,17H,2H2,1H3,(H,18,19)/b4-3+
InChI Key:
LKKCOOJMPHIVOU-ONEGZZNKSA-N
SMILES:
CCOC(=O)c1[nH]c2c(c1/C=C/C(=O)O)c(Cl)cc(c2)Cl
Properties
Complexity:
443
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
1
Exact Mass:
327.007g/mol
Formal Charge:
0
Heavy Atom Count:
21
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
328.145g/mol
Monoisotopic Mass:
327.007g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
79.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.8
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