2-(5-methoxy-2-oxo-2,3-dihydro-1H-indol-3-yl)acetic acid

• ChemBase ID: 57468
• Molecular Formular: C11H11NO4
• Molecular Mass: 221.20934
• Monoisotopic Mass: 221.06880784
• SMILES: c1cc2c(cc1OC)C(C(=O)N2)CC(=O)O
• Canonical SMILES: COc1cc2C(CC(=O)O)C(=O)Nc2cc1
• InChI: InChI=1S/C11H11NO4/c1-16-6-2-3-9-7(4-6)8(5-10(13)14)11(15)12-9/h2-4,8H,5H2,1H3,(H,12,15)(H,13,14)
• InChIKey: KUMQZWGBZRNGQO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-methoxy-2-oxo-2,3-dihydro-1H-indol-3-yl)acetic acid
• IUPAC Traditional name: (5-methoxy-2-oxo-1,3-dihydroindol-3-yl)acetic acid
• Synonyms: 2-(5-Methoxy-2-oxoindolin-3-yl)acetic acid; (5-methoxy-2-oxo-2,3-dihydro-1H-indol-3-yl)acetic acid; (5-Methoxy-2-oxo-2,3-dihydro-1H-indol-3-yl)-acetic acid

Database IDs

• CAS Number: 885272-25-3
• MDL Number: MFCD06738900
• PubChem SID: 162062231
• PubChem CID: 44721398

CALCULATED PROPERTIES

• Acid pKa: 3.8023033
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.118279
• LogD (pH = 7.4): -2.6796374
• Log P: 0.5816921
• Molar Refractivity: 56.889 cm^3
• Polarizability: 21.263855 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 97%; 98%