3-(4-chloro-1H-indol-1-yl)propanoic acid

• ChemBase ID: 124251
• Molecular Formular: C11H10ClNO2
• Molecular Mass: 223.6556
• Monoisotopic Mass: 223.04000625
• SMILES: c12ccn(c1cccc2Cl)CCC(=O)O
• Canonical SMILES: OC(=O)CCn1ccc2c1cccc2Cl
• InChI: InChI=1S/C11H10ClNO2/c12-9-2-1-3-10-8(9)4-6-13(10)7-5-11(14)15/h1-4,6H,5,7H2,(H,14,15)
• InChIKey: JXKDUTBKUKUDPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-chloro-1H-indol-1-yl)propanoic acid
• IUPAC Traditional name: 3-(4-chloroindol-1-yl)propanoic acid
• Synonyms: 3-(4-chloro-1H-indol-1-yl)propanoic acid

Database IDs

• PubChem SID: 162218604
• PubChem CID: 49651997

CALCULATED PROPERTIES

• Acid pKa: 4.3290663
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.4173361
• LogD (pH = 7.4): -0.32691708
• Log P: 2.6147246
• Molar Refractivity: 57.63 cm^3
• Polarizability: 23.437294 Å^3
• Polar Surface Area: 42.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true