1-(1H-Benzotriazol-1-yl)-2-(1H-indol-3-yl)ethanone - CAS 1080025-88-2

Catalog:	BB061628
Product Name:	1-(1H-Benzotriazol-1-yl)-2-(1H-indol-3-yl)ethanone
CAS:	1080025-88-2
Synonyms:	1-[(1H-Indole-3-yl)acetyl]-1H-benzotriazole; 1-(benzotriazol-1-yl)-2-(1H-indol-3-yl)ethanone; 1-(1H-Benzotriazol-1-yl)-2-(1H-indol-3-yl)ethanone; 1-(1H-Benzo[d][1,2,3]triazol-1-yl)-2-(1H-indol-3-yl)ethanone

Technical Data

IUPAC Name:	1-(benzotriazol-1-yl)-2-(1H-indol-3-yl)ethanone
Description:	1-(1H-Benzotriazol-1-yl)-2-(1H-indol-3-yl)ethanone is an intermediate in the synthesis of amino acid conjugates of indole-3-acetic acid (IAA), which has shown similar binding behavior to immobilized human serum albumin,and thus can be used as tumor therapeutic. It is also a phytotoxic conjugates of Indole-3-acetic Acid, which are shown to be the potential agents for biochemical selection of plant mutants in conjugate hydrolysis.
Molecular Weight:	276.29
Molecular Formula:	C16H12N4O
Canonical SMILES:	C1=CC=C2C(=C1)C(=CN2)CC(=O)N3C4=CC=CC=C4N=N3
InChI:	InChI=1S/C16H12N4O/c21-16(20-15-8-4-3-7-14(15)18-19-20)9-11-10-17-13-6-2-1-5-12(11)13/h1-8,10,17H,9H2
InChI Key:	UPLQVGQBBPIDLQ-UHFFFAOYSA-N
Solubility:	DCM, Ethyl Acetate, Methanol
Appearance:	Pale Pink Solid

Complexity:	402
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	276.10111102
Formal Charge:	0
Heavy Atom Count:	21
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	276.10111102
Rotatable Bond Count:	2
Topological Polar Surface Area:	63.6Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	2.7