4-Nitrophenyl 1H-Indole-3-acetic Acid Ester - CAS 5157-45-9

Catalog:	BB056675
Product Name:	4-Nitrophenyl 1H-Indole-3-acetic Acid Ester
CAS:	5157-45-9
Synonyms:	4-Nitrophenyl (1H-Indol-3-yl)acetate; p-Nitrophenyl 3-Indoleacetate; p-Nitrophenyl Indol-3-ylacetate; p-Nitrophenyl Indole-3-acetate; p-Nitrophenyl Indole-3-acetic Acid Ester

Technical Data

IUPAC Name:	(4-nitrophenyl) 2-(1H-indol-3-yl)acetate
Description:	4-Nitrophenyl 1H-Indole-3-acetic Acid Ester is an intermediate used in the synthesis of Indole-3-acetyl-L-aspartic Acid (I577370), which is an indole-3-acetyl-amino acid conjugate involved in regulatory mechanisms for the control of auxin activity during physiological and pathophysiological responses.
Molecular Weight:	296.28
Molecular Formula:	C16H12N2O4
Canonical SMILES:	C1=CC=C2C(=C1)C(=CN2)CC(=O)OC3=CC=C(C=C3)[N+](=O)[O-]
InChI:	InChI=1S/C16H12N2O4/c19-16(22-13-7-5-12(6-8-13)18(20)21)9-11-10-17-15-4-2-1-3-14(11)15/h1-8,10,17H,9H2
InChI Key:	IENNLMOTZKBUKG-UHFFFAOYSA-N
References:	Ostrowski, M., et al. J Plant Physiol, 191, 63-72 (2016).

Complexity:	415
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	296.07970687
Formal Charge:	0
Heavy Atom Count:	22
Hydrogen Bond Acceptor Count:	4
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	296.07970687
Rotatable Bond Count:	4
Topological Polar Surface Area:	87.9Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	3.1