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

• ChemBase ID: 249524
• Molecular Formular: C12H11NO4
• Molecular Mass: 233.22004
• Monoisotopic Mass: 233.06880784
• SMILES: c1(cn(c2c1cccc2)CC(=O)O)C(=O)OC
• Canonical SMILES: COC(=O)c1cn(c2c1cccc2)CC(=O)O
• InChI: InChI=1S/C12H11NO4/c1-17-12(16)9-6-13(7-11(14)15)10-5-3-2-4-8(9)10/h2-6H,7H2,1H3,(H,14,15)
• InChIKey: RVDJXYPBINWDMV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(methoxycarbonyl)-1H-indol-1-yl]acetic acid
• IUPAC Traditional name: [3-(methoxycarbonyl)indol-1-yl]acetic acid
• Synonyms: [3-(methoxycarbonyl)-1H-indol-1-yl]acetic acid

Database IDs

• MDL Number: MFCD06655875
• PubChem SID: 164305434
• PubChem CID: 4962452

CALCULATED PROPERTIES

• Acid pKa: 3.9188695
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.18963142
• LogD (pH = 7.4): -1.4265962
• Log P: 1.7771442
• Molar Refractivity: 60.1511 cm^3
• Polarizability: 24.160664 Å^3
• Polar Surface Area: 68.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 169 - 171°C
• Hydrophobicity(logP): 2.051

Product Information

• Purity: 95%