5-[(3-formyl-1H-indol-1-yl)methyl]furan-2-carboxylic acid

• ChemBase ID: 123829
• Molecular Formular: C15H11NO4
• Molecular Mass: 269.25214
• Monoisotopic Mass: 269.06880784
• SMILES: n1(cc(c2c1cccc2)C=O)Cc1oc(C(=O)O)cc1
• Canonical SMILES: O=Cc1cn(c2c1cccc2)Cc1ccc(o1)C(=O)O
• InChI: InChI=1S/C15H11NO4/c17-9-10-7-16(13-4-2-1-3-12(10)13)8-11-5-6-14(20-11)15(18)19/h1-7,9H,8H2,(H,18,19)
• InChIKey: DAYGBDYALIOMSM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(3-formyl-1H-indol-1-yl)methyl]furan-2-carboxylic acid
• IUPAC Traditional name: 5-[(3-formylindol-1-yl)methyl]furan-2-carboxylic acid
• Synonyms: 5-((3-formyl-1H-indol-1-yl)methyl)furan-2-carboxylic acid

Database IDs

• PubChem SID: 162218182
• PubChem CID: 2983214

CALCULATED PROPERTIES

• Acid pKa: 3.1452968
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.04198384
• LogD (pH = 7.4): -1.0840893
• Log P: 2.37049
• Molar Refractivity: 72.7624 cm^3
• Polarizability: 27.989052 Å^3
• Polar Surface Area: 72.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true