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188656-65-7 | 1H-Indole-4-carboxylic acid, 3-[(phenylmethyl)thio]-, methyl ester
CAS No: 188656-65-7 Catalog No: AG002H2S MDL No:
Product Description
Catalog Number:
AG002H2S
Chemical Name:
1H-Indole-4-carboxylic acid, 3-[(phenylmethyl)thio]-, methyl ester
CAS Number:
188656-65-7
Molecular Formula:
C17H15NO2S
Molecular Weight:
297.3715
IUPAC Name:
methyl 3-benzylsulfanyl-1H-indole-4-carboxylate
InChI:
InChI=1S/C17H15NO2S/c1-20-17(19)13-8-5-9-14-16(13)15(10-18-14)21-11-12-6-3-2-4-7-12/h2-10,18H,11H2,1H3
InChI Key:
LYHNYXXUMTUWJE-UHFFFAOYSA-N
SMILES:
COC(=O)c1cccc2c1c(SCc1ccccc1)c[nH]2
Properties
Complexity:
357
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
297.082g/mol
Formal Charge:
0
Heavy Atom Count:
21
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
297.372g/mol
Monoisotopic Mass:
297.082g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
67.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.9
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