3-(carboxymethyl)-5-fluoro-1-(naphthalen-1-ylmethyl)-1H-indole-2-carboxylic acid

• ChemBase ID: 288898
• Molecular Formular: C22H16FNO4
• Molecular Mass: 377.3651432
• Monoisotopic Mass: 377.10633622
• SMILES: O=C(c1n(Cc2c3ccccc3ccc2)c2c(c1CC(=O)O)cc(cc2)F)O
• Canonical SMILES: OC(=O)Cc1c(C(=O)O)n(c2c1cc(F)cc2)Cc1cccc2c1cccc2
• InChI: InChI=1S/C22H16FNO4/c23-15-8-9-19-17(10-15)18(11-20(25)26)21(22(27)28)24(19)12-14-6-3-5-13-4-1-2-7-16(13)14/h1-10H,11-12H2,(H,25,26)(H,27,28)
• InChIKey: AASYYGYJPZBFKC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(carboxymethyl)-5-fluoro-1-(naphthalen-1-ylmethyl)-1H-indole-2-carboxylic acid
• IUPAC Traditional name: 3-(carboxymethyl)-5-fluoro-1-(naphthalen-1-ylmethyl)indole-2-carboxylic acid
• Synonyms: 3-(Carboxymethyl)-5-fluoro-1-(naphthalen-1-ylmethyl)-1H-indole-2-carboxylic acid

Database IDs

• CAS Number: 942191-15-3
• PubChem SID: 180674429
• PubChem CID: 23582810

CALCULATED PROPERTIES

• Acid pKa: 3.295311
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.0483071
• LogD (pH = 7.4): -1.9699705
• Log P: 4.367668
• Molar Refractivity: 101.7617 cm^3
• Polarizability: 40.557423 Å^3
• Polar Surface Area: 79.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%