2-Chloro-1-(7-ethyl-1H-indol-3-yl)ethan-1-one - CAS 571153-20-3

Catalog:	BB069899
Product Name:	2-Chloro-1-(7-ethyl-1H-indol-3-yl)ethan-1-one
CAS:	571153-20-3
Synonyms:	2-Chloro-1-(7-ethyl-1H-indol-3-yl)ethanone

Technical Data

Safety and Hazards

Computed Properties

IUPAC Name:	2-chloro-1-(7-ethyl-1H-indol-3-yl)ethanone
Description:	2-Chloro-1-(7-ethyl-1H-indol-3-yl)ethan-1-one is a useful research chemical used in the development of potent inhibitors for strigolactone receptor DWARF 14.
Molecular Weight:	221.68
Molecular Formula:	C12H12NOCl
Canonical SMILES:	CCC1=C2C(=CC=C1)C(=CN2)C(=O)CCl
InChI:	InChI=1S/C12H12ClNO/c1-2-8-4-3-5-9-10(11(15)6-13)7-14-12(8)9/h3-5,7,14H,2,6H2,1H3
InChI Key:	NZRAUEOTKUVXJS-UHFFFAOYSA-N
References:	Yoshimura, M., et al. Chem. Commun. 56, 94, 14917-919, (2020).

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GHS Hazard Statement:	H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement:	P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P354+P338, P317, P319, P321, P330, P332+P317, P362+P364, P403+P233, P405, and P501
Signal Word:	Danger

Complexity:	244
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	221.0607417
Formal Charge:	0
Heavy Atom Count:	15
Hydrogen Bond Acceptor Count:	1
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	221.0607417
Rotatable Bond Count:	3
Topological Polar Surface Area:	32.9Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	3.2