3-(5-Methyl-3-indolyl)propanoic Acid - CAS 7394-79-8

Catalog:	BB034959
Product Name:	3-(5-Methyl-3-indolyl)propanoic Acid
CAS:	7394-79-8
Synonyms:	3-(5-methyl-1H-indol-3-yl)propanoic acid; 3-(5-methyl-1H-indol-3-yl)propanoic acid

Technical Data

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Computed Properties

IUPAC Name:	3-(5-methyl-1H-indol-3-yl)propanoic acid
Description:	3-(5-Methyl-3-indolyl)propanoic Acid (CAS# 7394-79-8) is a useful research chemical.
Molecular Weight:	203.24
Molecular Formula:	C12H13NO2
Canonical SMILES:	CC1=CC2=C(C=C1)NC=C2CCC(=O)O
InChI:	InChI=1S/C12H13NO2/c1-8-2-4-11-10(6-8)9(7-13-11)3-5-12(14)15/h2,4,6-7,13H,3,5H2,1H3,(H,14,15)
InChI Key:	AKIUYHHBFACIEZ-UHFFFAOYSA-N
LogP:	2.49350

Publication Number	Title	Priority Date
WO-2019183358-A2	Whole cell processes to produce nitroaromatics	20180321
US-2019292527-A1	Highly active self-sufficient nitration biocatalysts	20161026
WO-2018081456-A1	Highly active self-sufficient nitration biocatalysts	20161026
WO-2016134145-A9	Artificial self-sufficient cytochrome p450s	20150219
AU-2012372019-B2	Cyclic amide derivatives as inhibitors of 11 - beta - hydroxysteroid dehydrogenase and uses thereof	20111222

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Complexity:	242
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	203.094628657
Formal Charge:	0
Heavy Atom Count:	15
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	2
Isotope Atom Count:	0
Monoisotopic Mass:	203.094628657
Rotatable Bond Count:	3
Topological Polar Surface Area:	53.1
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	2.1