6-Acetyl-N-caboxylate Melatonin Ethyl Ester - CAS 188397-05-9

Catalog:	BB054842
Product Name:	6-Acetyl-N-caboxylate Melatonin Ethyl Ester
CAS:	188397-05-9
Synonyms:	6-Acetyl-3-[2-(acetylamino)ethyl]-5-methoxy-H-indole-1-carboxylic Acid Ethyl Ester

Technical Data

IUPAC Name:	ethyl 3-(2-acetamidoethyl)-6-acetyl-5-methoxyindole-1-carboxylate
Description:	Used in the preparation of 6-hydroxymelatonin (H944625), a human metabolite of melatonin (M215000).
Molecular Weight:	346.38
Molecular Formula:	C18H22N2O5
Canonical SMILES:	CCOC(=O)N1C=C(C2=CC(=C(C=C21)C(=O)C)OC)CCNC(=O)C
InChI:	InChI=1S/C18H22N2O5/c1-5-25-18(23)20-10-13(6-7-19-12(3)22)15-9-17(24-4)14(11(2)21)8-16(15)20/h8-10H,5-7H2,1-4H3,(H,19,22)
InChI Key:	LDCAAXMIAGUBJA-UHFFFAOYSA-N
Melting Point:	179-181°C
Solubility:	DMSO (Slightly, Sonicated), Methanol (Slightly)
Appearance:	Pale Yellow Solid
Storage:	-20°C
References:	Karam, O. et al. Tetrahedron Lett. 44, 1511 (2003).

Complexity:	510
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	346.15287181
Formal Charge:	0
Heavy Atom Count:	25
Hydrogen Bond Acceptor Count:	5
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	346.15287181
Rotatable Bond Count:	7
Topological Polar Surface Area:	86.6Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.9