2-[2-(1H-indol-3-yl)acetamido]acetic acid

• ChemBase ID: 5581
• Molecular Formular: C12H12N2O3
• Molecular Mass: 232.23528
• Monoisotopic Mass: 232.08479225
• SMILES: OC(=O)CNC(=O)Cc1c[nH]c2c1cccc2
• Canonical SMILES: O=C(Cc1c[nH]c2c1cccc2)NCC(=O)O
• InChI: InChI=1S/C12H12N2O3/c15-11(14-7-12(16)17)5-8-6-13-10-4-2-1-3-9(8)10/h1-4,6,13H,5,7H2,(H,14,15)(H,16,17)
• InChIKey: YDXXLJMIHMIOIF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(1H-indol-3-yl)acetamido]acetic acid
• IUPAC Traditional name: [2-(1H-indol-3-yl)acetamido]acetic acid
• Synonyms: N-[1H-INDOL-3-YL-ACETYL]GLYCINE ACID; IAA-Gly; Indole-3-acetylglycine

Database IDs

• CAS Number: 13113-08-1
• MDL Number: MFCD00079392
• PubChem SID: 160969009; 99444423
• PubChem CID: 446640

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.035279
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -0.87116915
• LogD (pH = 7.4): -2.5340135
• Log P: 0.6044729
• Molar Refractivity: 61.2556 cm^3
• Polarizability: 24.612001 Å^3
• Polar Surface Area: 82.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 1.15
• LOG S: -2.8
• Solubility (Water): 3.64e-01 g/l

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: -20°C

DETAILS

DrugBank - DB07952

Drug information: experimental