2-(3-formyl-5-methoxy-1H-indol-1-yl)acetic acid

• ChemBase ID: 35330
• Molecular Formular: C12H11NO4
• Molecular Mass: 233.22004
• Monoisotopic Mass: 233.06880784
• SMILES: n1(cc(c2c1ccc(c2)OC)C=O)CC(=O)O
• Canonical SMILES: O=Cc1cn(c2c1cc(OC)cc2)CC(=O)O
• InChI: InChI=1S/C12H11NO4/c1-17-9-2-3-11-10(4-9)8(7-14)5-13(11)6-12(15)16/h2-5,7H,6H2,1H3,(H,15,16)
• InChIKey: JYRWZDUJNNTMMI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-formyl-5-methoxy-1H-indol-1-yl)acetic acid
• IUPAC Traditional name: (3-formyl-5-methoxyindol-1-yl)acetic acid
• Synonyms: 2-(3-formyl-5-methoxy-1H-indol-1-yl)acetic acid; (3-Formyl-5-methoxy-1H-indol-1-yl)acetic acid

Database IDs

• MDL Number: MFCD09864073
• PubChem SID: 160998637
• PubChem CID: 25219664

CALCULATED PROPERTIES

• Acid pKa: 3.7811468
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.3919084
• LogD (pH = 7.4): -1.942441
• Log P: 1.3284982
• Molar Refractivity: 61.173 cm^3
• Polarizability: 24.148525 Å^3
• Polar Surface Area: 68.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Classification: Derivatives & analogs of Natural Compounds