Indole-3-Propionic Acid for Biochemistry

CAT: 0459-122245-01Size: 5 gDry Ice: NoHazardous: No

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CAS Number

830-96-6

Chemical Information

1H-Indole-3-propanoic acid

3-(1H-indol-3-yl)propanoic acid is an indol-3-yl carboxylic acid that is propionic acid substituted by a 1H-indol-3-yl group at position 3. It has a role as an auxin, a plant metabolite and a human metabolite. It is functionally related to a propionic acid. It is a conjugate acid of a 3-(1H-indol-3-yl)propanoate.

CAS Number	830-96-6
PubChem CID	3744
IUPAC Name	3-(1H-indol-3-yl)propanoic acid
Molecular Formula	C11H11NO2
Molecular Weight	189.21
XLogP	1.8
Topological Polar Surface Area	53.1
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	3
Heavy Atom Count	14
Formal Charge	0
Complexity	217

SMILES

C1=CC=C2C(=C1)C(=CN2)CCC(=O)O

InChI

InChI=1S/C11H11NO2/c13-11(14)6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5-6H2,(H,13,14)

InChIKey

GOLXRNDWAUTYKT-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 830-96-6

CID: 3744

Formula: C11H11NO2

MW: 189.21

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	189.21
XLogP3	1.8
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	3
Exact Mass	189.078978594
Monoisotopic Mass	189.078978594
Topological Polar Surface Area	53.1 Å²
Heavy Atom Count	14
Formal Charge	0
Complexity	217
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

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