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Indole-3-propionic acid

CAT: 0926-FI30477-01Size: 250 gDry Ice: NoHazardous: No
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CAT#:0926-FI30477-01Size:250 g
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CAS Number
830-96-6
Synonyms
3- (3-indolyl) propionic acid
MDL Number
MFCD00005660
Smiles
C1=CC=C2C (=C1) C (=CN2) CCC (=O) O
Molecular Formula
C11H11NO2
Molecular Weight
189.21 g/mol
Controlled
No

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 Number830-96-6
PubChem CID3744
IUPAC Name3-(1H-indol-3-yl)propanoic acid
Molecular FormulaC11H11NO2
Molecular Weight189.21
XLogP1.8
Topological Polar Surface Area53.1
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count2
Rotatable Bond Count3
Heavy Atom Count14
Formal Charge0
Complexity217
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
2D structure of 1H-Indole-3-propanoic acid
CAS: 830-96-6
CID: 3744
Formula: C11H11NO2
MW: 189.21
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight189.21
XLogP31.8
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count2
Rotatable Bond Count3
Exact Mass189.078978594
Monoisotopic Mass189.078978594
Topological Polar Surface Area53.1 Ų
Heavy Atom Count14
Formal Charge0
Complexity217
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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