2-(6-methoxy-2-oxo-2,3-dihydro-1H-indol-3-yl)acetic acid

• ChemBase ID: 310528
• Molecular Formular: C11H11NO4
• Molecular Mass: 221.20934
• Monoisotopic Mass: 221.06880784
• SMILES: C1(=O)Nc2c(C1CC(=O)O)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)NC(=O)C2CC(=O)O
• InChI: InChI=1S/C11H11NO4/c1-16-6-2-3-7-8(5-10(13)14)11(15)12-9(7)4-6/h2-4,8H,5H2,1H3,(H,12,15)(H,13,14)
• InChIKey: XLTFDSAWMWAHQS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(6-methoxy-2-oxo-2,3-dihydro-1H-indol-3-yl)acetic acid
• IUPAC Traditional name: (6-methoxy-2-oxo-1,3-dihydroindol-3-yl)acetic acid
• Synonyms: (6-METHOXY-2-OXO-2,3-DIHYDRO-1H-INDOL-3-YL)-ACETIC ACID; (6-methoxy-2-oxo-2,3-dihydro-1H-indol-3-yl)acetic acid

Database IDs

• CAS Number: 885272-28-6
• MDL Number: MFCD06738901

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.1103461
• LogD (pH = 7.4): -2.675834
• Log P: 0.5816921
• Molar Refractivity: 56.889 cm^3
• Polarizability: 21.264538 Å^3
• Polar Surface Area: 75.63 Å^2
• Acid pKa: 3.8105173
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%