3-{1-[(tert-butoxy)carbonyl]-1H-indol-3-yl}benzoic acid

• ChemBase ID: 811179
• Molecular Formular: C20H19NO4
• Molecular Mass: 337.36916
• Monoisotopic Mass: 337.13140809
• SMILES: c1c(c2ccccc2n1C(=O)OC(C)(C)C)c1cc(ccc1)C(=O)O
• Canonical SMILES: OC(=O)c1cccc(c1)c1cn(c2c1cccc2)C(=O)OC(C)(C)C
• InChI: InChI=1S/C20H19NO4/c1-20(2,3)25-19(24)21-12-16(15-9-4-5-10-17(15)21)13-7-6-8-14(11-13)18(22)23/h4-12H,1-3H3,(H,22,23)
• InChIKey: BHTSSXZQHWNDPO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{1-[(tert-butoxy)carbonyl]-1H-indol-3-yl}benzoic acid
• IUPAC Traditional name: 3-[1-(tert-butoxycarbonyl)indol-3-yl]benzoic acid
• Synonyms: 3-(3-CARBOXY-PHENYL)-INDOLE-1-CARBOXYLIC ACID TERT-BUTYL ESTER

CALCULATED PROPERTIES

• Acid pKa: 3.9892602
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.8500805
• LogD (pH = 7.4): 1.2046783
• Log P: 4.369876
• Molar Refractivity: 94.2364 cm^3
• Polarizability: 38.77924 Å^3
• Polar Surface Area: 68.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%