Indole-3-butyric acid

C12H13NO2CAS 133-32-4203.24 g/mol

Open in Covalent MOL file
OHONH
Carboxylic acid

Properties

Molecular formula
C12H13NO2
Molar mass
203.24 g/mol
Exact mass
203.0946 Da
Melting point
124.5 °C
pKa
4.7
Water solubility
250 mg/L
logP
2.58Crippen estimate
Polar surface area
53.1 Ų
H-bond donors / acceptors
2 / 1
Rotatable bonds
4

Hazards

Danger
Acute Toxic (GHS06)Irritant (GHS07)

Aggregated from 98 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P270, P271, P280, P301+P316, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number
133-32-4
SMILES
O=C(O)CCCc1c[nH]c2ccccc12
InChIKey
JTEDVYBZBROSJT-UHFFFAOYSA-N
InChI
InChI=1S/C12H13NO2/c14-12(15)7-3-4-9-8-13-11-6-2-1-5-10(9)11/h1-2,5-6,8,13H,3-4,7H2,(H,14,15)

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

31 names · show all
  • 1H-Indole-3-butanoic acid
  • IBA
  • γ-(Indol-3-yl)butyric acid
  • 3-Indolylbutyric acid
  • 3-Indolyl-γ-butyric acid
  • 4-(Indol-3-yl)butyric acid
  • γ-(Indole-3)-butyric acid
  • Indolebutyric acid
  • 1H-Indole-3-butyric acid
  • Indole-3-butanoic acid
  • Hormodin
  • Seradix
  • β-IBA
  • β-Indolebutyric acid
  • Seradix 2
  • Hormex
  • β-Indolylbutyric acid
  • Seradix B 3
  • Seradix B 2
  • Seradix 3
  • 4-(3-Indolyl)butanoic acid
  • Oxyberon
  • [3-(3-Indolyl)propyl]carboxylic acid
  • Stim-root
  • 4-(1H-Indol-3-yl)butanoic acid
  • 4-(1H-Indol-3-yl)butyric acid
  • NSC 3130
  • Clonex (rooting hormone)
  • Clonex
  • Rootex
  • Kornevin

Work with Indole-3-butyric acid

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

Indole-3-butyric acid potassium salt60096-23-3Salt

Similar compounds

1H-Indole-3-propanoic acid830-96-683 % similar Indole-3-acetic acid87-51-470 % similar 5-Bromo-1H-indole-3-butanoic acid13993-31-265 % similar 4-(5-Fluoro-1H-indol-3-yl)-butyric acid319-72-265 % similar Indole-3-(4'-oxo)butyric acid835-45-061 % similar Indole-3-propanol3569-21-958 % similar 4-Phenylbutyric acid1821-12-156 % similar L-Beta-homotryptophan hydrochloride192003-01-355 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

2-(5-Methyl-2-phenyl-4-oxazolyl)ethanol103788-65-4 N-Butylphthalimide1515-72-6 Ethyl 5-methyl-1H-indole-2-carboxylate16382-15-3 1-Benzoyl-4-piperidone24686-78-0 Benzyl 3-pyrroline-1-carboxylate31970-04-4 Ethyl 1H-indole-3-acetate778-82-5 DAMC87-01-4 N-(5-Oxo-5,6,7,8-tetrahydronaphthalen-2-yl)acetamide88611-67-0

Elsewhere

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