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137814-55-2 | 1H-Indole-3-butanoic acid, 5,6-dichloro-, methyl ester
CAS No: 137814-55-2 Catalog No: AG0013W6 MDL No:
Product Description
Catalog Number:
AG0013W6
Chemical Name:
1H-Indole-3-butanoic acid, 5,6-dichloro-, methyl ester
CAS Number:
137814-55-2
Molecular Formula:
C13H13Cl2NO2
Molecular Weight:
286.1538
IUPAC Name:
methyl 4-(5,6-dichloro-1H-indol-3-yl)butanoate
InChI:
InChI=1S/C13H13Cl2NO2/c1-18-13(17)4-2-3-8-7-16-12-6-11(15)10(14)5-9(8)12/h5-7,16H,2-4H2,1H3
InChI Key:
XBNIGHJQBFWMIU-UHFFFAOYSA-N
SMILES:
COC(=O)CCCc1c[nH]c2c1cc(Cl)c(c2)Cl
Properties
Complexity:
301
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
285.032g/mol
Formal Charge:
0
Heavy Atom Count:
18
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
286.152g/mol
Monoisotopic Mass:
285.032g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
42.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.7
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