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Home > Indoles and Oxindole > 100711-44-2
100711-44-2 | Butanedioic acid, 2-(1H-indol-3-yl)-, 1,4-dimethyl ester
CAS No: 100711-44-2 Catalog No: AG0002OS MDL No:
Product Description
Catalog Number:
AG0002OS
Chemical Name:
Butanedioic acid, 2-(1H-indol-3-yl)-, 1,4-dimethyl ester
CAS Number:
100711-44-2
Molecular Formula:
C14H15NO4
Molecular Weight:
261.2732
IUPAC Name:
dimethyl 2-(1H-indol-3-yl)butanedioate
InChI:
InChI=1S/C14H15NO4/c1-18-13(16)7-10(14(17)19-2)11-8-15-12-6-4-3-5-9(11)12/h3-6,8,10,15H,7H2,1-2H3
InChI Key:
DBPIJOIVTSVJDZ-UHFFFAOYSA-N
SMILES:
COC(=O)C(c1c[nH]c2c1cccc2)CC(=O)OC
NSC Number:
119474
Properties
Complexity:
344
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
261.1g/mol
Formal Charge:
0
Heavy Atom Count:
19
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
261.277g/mol
Monoisotopic Mass:
261.1g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
68.4A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
1.7
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