4-Benzyloxyindole - CAS 20289-26-3

Catalog:	BB015774
Product Name:	4-Benzyloxyindole
CAS:	20289-26-3
Synonyms:	4-phenylmethoxy-1H-indole; 4-phenylmethoxy-1H-indole

Technical Data

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Computed Properties

IUPAC Name:	4-phenylmethoxy-1H-indole
Description:	Indole derivative as substrate-binding; N297Q and I300V mutants of cytochrome P 450 2A6 display expansion of substrate specificity of cytochrome P 450 2A6 to oxidize substituted indoles.
Molecular Weight:	223.27
Molecular Formula:	C15H13NO
Canonical SMILES:	C1=CC=C(C=C1)COC2=CC=CC3=C2C=CN3
InChI:	InChI=1S/C15H13NO/c1-2-5-12(6-3-1)11-17-15-8-4-7-14-13(15)9-10-16-14/h1-10,16H,11H2
InChI Key:	LJFVSIDBFJPKLD-UHFFFAOYSA-N
Boiling Point:	411.6 °C at 760 mmHg
Purity:	98.0%
Density:	1.196 g/cm³
MDL:	MFCD00047200
LogP:	3.74690

Publication Number	Title	Priority Date
WO-2021203014-A1	Pyrano[4,3-b]l ndole derivatives as alpha-1 -antitrypsin modulators for treating alpha-1 -antitrypsin deficiency (aatd)	20200403
WO-2021203023-A1	Indole derivatives as alpha-1 -antitrypsin modulators for treating alpha-1 -antitrypsin deficiency (aatd)	20200403
WO-2021179091-A1	3-(2-(aminoethyl)-indol-4-ol derivatives, methods of preparation thereof, and the use as 5-ht2 receptor modulators	20200312
WO-2021155467-A1	3-pyrrolidine-indole derivatives as serotonergic psychedelic agents for the treatment of cns disorders	20200204
WO-2021155470-A1	Psilocin derivatives as serotonergic psychedelic agents for the treatment of cns disorders	20200204

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Related Functional Groups

Indoles

[1884330-89-5]
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[20776-45-8]
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[365547-91-7]
Ethyl 2-amino-5-chloro-1H-indole-3-carboxylate
[1375064-59-7]
Ethyl 3-Bromoindole-1-carboxylate
[37033-95-7]
Ethyl 5-(benzyloxy)-1H-indole-2-carboxylate

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GHS Hazard Statement:	H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
Precautionary Statement:	P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, and P501
Signal Word:	Warning

Complexity:	237
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	223.099714038
Formal Charge:	0
Heavy Atom Count:	17
Hydrogen Bond Acceptor Count:	1
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	223.099714038
Rotatable Bond Count:	3
Topological Polar Surface Area:	25 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	3.5