3-(5-bromo-1H-indol-1-yl)propanoic acid

• ChemBase ID: 59933
• Molecular Formular: C11H10BrNO2
• Molecular Mass: 268.1066
• Monoisotopic Mass: 266.98949057
• SMILES: n1(c2c(cc1)cc(cc2)Br)CCC(=O)O
• Canonical SMILES: OC(=O)CCn1ccc2c1ccc(c2)Br
• InChI: InChI=1S/C11H10BrNO2/c12-9-1-2-10-8(7-9)3-5-13(10)6-4-11(14)15/h1-3,5,7H,4,6H2,(H,14,15)
• InChIKey: FKIYIYFCVDPRAB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(5-bromo-1H-indol-1-yl)propanoic acid
• IUPAC Traditional name: 3-(5-bromoindol-1-yl)propanoic acid
• Synonyms: 3-(5-Bromo-1H-indol-1-yl)propanoic acid

Database IDs

• MDL Number: MFCD09855471
• PubChem SID: 162064696
• PubChem CID: 17571585

CALCULATED PROPERTIES

• Acid pKa: 3.7122743
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.99248433
• LogD (pH = 7.4): -0.521054
• Log P: 2.7794325
• Molar Refractivity: 60.448 cm^3
• Polarizability: 24.31557 Å^3
• Polar Surface Area: 42.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false