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

• ChemBase ID: 244179
• Molecular Formular: C11H10ClNO2
• Molecular Mass: 223.6556
• Monoisotopic Mass: 223.04000625
• SMILES: n1(c2c(cc1)cc(cc2)Cl)CCC(=O)O
• Canonical SMILES: OC(=O)CCn1ccc2c1ccc(c2)Cl
• InChI: InChI=1S/C11H10ClNO2/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: QUMLYCMUFWVGGA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(5-chloro-1H-indol-1-yl)propanoic acid
• IUPAC Traditional name: 3-(5-chloroindol-1-yl)propanoic acid
• Synonyms: 3-(5-chloro-1H-indol-1-yl)propanoic acid

Database IDs

• MDL Number: MFCD18900020
• PubChem SID: 164300089
• PubChem CID: 59466443

CALCULATED PROPERTIES

• Polar Surface Area: 42.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 4.29742
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.3877662
• LogD (pH = 7.4): -0.35014582
• Log P: 2.6147246
• Molar Refractivity: 57.63 cm^3
• Polarizability: 23.426498 Å^3

PROPERTIES

Physical Property

• Melting Point: 59 - 61°C
• Hydrophobicity(logP): 2.962

Product Information

• Purity: 95%