5-(5-bromo-1H-indol-1-yl)pentanoic acid

• ChemBase ID: 291562
• Molecular Formular: C13H14BrNO2
• Molecular Mass: 296.15976
• Monoisotopic Mass: 295.02079069
• SMILES: O=C(O)CCCCn1ccc2c1ccc(Br)c2
• Canonical SMILES: OC(=O)CCCCn1ccc2c1ccc(c2)Br
• InChI: InChI=1S/C13H14BrNO2/c14-11-4-5-12-10(9-11)6-8-15(12)7-2-1-3-13(16)17/h4-6,8-9H,1-3,7H2,(H,16,17)
• InChIKey: FPHJMJDCDLSXDP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(5-bromo-1H-indol-1-yl)pentanoic acid
• IUPAC Traditional name: 5-(5-bromoindol-1-yl)pentanoic acid
• Synonyms: 5-(5-Bromo-1H-indol-1-yl)pentanoic acid

Database IDs

• CAS Number: 1065074-70-5
• MDL Number: MFCD11053861
• PubChem SID: 180677093
• PubChem CID: 43152065

CALCULATED PROPERTIES

• Acid pKa: 4.678167
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.6307106
• LogD (pH = 7.4): 0.8528614
• Log P: 3.5126624
• Molar Refractivity: 69.804 cm^3
• Polarizability: 27.891247 Å^3
• Polar Surface Area: 42.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%