(±) -Paniculidine A

CAT: 0931-T83583-01Size: 5 mgDry Ice: NoHazardous: No

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CAT#:0931-T83583-01Size:5 mg

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CAS Number

106499-96-1

Bioactivity

(±) -Paniculidine A, a natural product, is present in Murraya paniculata [1].

Smiles

O=C(OC)C(C)CCC1=CNC=2C=CC=CC21

Molecular Formula

C14H17NO2

Molecular Weight

231.29

Shipping Conditions

Ice Packs

Storage Temperature

-20°C

Chemical Information

Paniculidine A

methyl 4-(1H-indol-3-yl)-2-methylbutanoate has been reported in Glycosmis pentaphylla and Murraya exotica with data available.

CAS Number	106499-96-1
PubChem CID	14166401
IUPAC Name	methyl 4-(1H-indol-3-yl)-2-methylbutanoate
Molecular Formula	C14H17NO2
Molecular Weight	231.29
XLogP	3.2
Topological Polar Surface Area	42.1
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	5
Heavy Atom Count	17
Formal Charge	0
Complexity	267

SMILES

CC(CCC1=CNC2=CC=CC=C21)C(=O)OC

InChI

InChI=1S/C14H17NO2/c1-10(14(16)17-2)7-8-11-9-15-13-6-4-3-5-12(11)13/h3-6,9-10,15H,7-8H2,1-2H3

InChIKey

OSINFMIOMWBGDS-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 106499-96-1

CID: 14166401

Formula: C14H17NO2

MW: 231.29

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	231.29
XLogP3	3.2
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	5
Exact Mass	231.125928785
Monoisotopic Mass	231.125928785
Topological Polar Surface Area	42.1 Å²
Heavy Atom Count	17
Formal Charge	0
Complexity	267
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes